53938-08-2 (苯代南蛇碱,1,5,9-Triazacyclotridecan-4-one,9-benzoyl-2-phenyl-, (2S)-)

快速询单

结构式：

苯代南蛇碱MOL文件

CAS号：

53938-08-2

中文名称：

苯代南蛇碱

英文名称：

1,5,9-Triazacyclotridecan-4-one,9-benzoyl-2-phenyl-, (2S)-

分子式：

C₂₃H₂₉N₃O₂

分子量：

379.495265722275

苯代南蛇碱(53938-08-2)名称与标识符

名称

中文别名：

苯代南蛇碱;

英文别名：

1,5,9-Triazacyclotridecan-4-one,9-benzoyl-2-phenyl-, (2S)-;(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one;53938-08-2;celabazine;AC1L9DIB;Q27106115;DTXSID70331974;Celabenzine;CHEBI:132335;C10578;

标识符

InChIKey：

LSYKFBZWBDMZLQ-NRFANRHFSA-N

Inchi：

1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1

SMILES：

O=C1C[C@@H](C2C=CC=CC=2)NCCCCN(C(C2C=CC=CC=2)=O)CCCN1

苯代南蛇碱(53938-08-2)物化性质

实验特性

PSA : 61.44
折射率 : 1.541
沸点 : 620.1°Cat760mmHg
闪点 : 328.8°C
密度 : 1.079

计算特性

精确分子量 : 379.22617
氢键供体数量 : 2
氢键受体数量 : 3
可旋转化学键数量 : 2
同位素质量 : 379.226
重原子数量 : 28
复杂度 : 484
同位素原子数量 : 0
确定原子立构中心数量 : 1
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.6
拓扑分子极性表面积 : 61.4Å²

苯代南蛇碱(53938-08-2)相关文献

1. Study of the transamidative ring expansion of N-ω-halogenoalkyl-β-lactams of alkyl chain lengths 2–12 in liquid ammonia and other liquid amines: syntheses of 7-, 8- and 9-membered 1,5-diaza cyclic ketones, including routes to (±)-dihydroperiphylline and (±)-celabenzine
Michael J. Begley,Leslie Crombie,David Haigh,Raymond C. F. Jones,Steven Osborne,Richard A. B. Webster J. Chem. Soc. Perkin Trans. 1 1993 2027
2. Celacinnine, a novel macrocyclic spermidine alkaloid prototype
S. Morris Kupchan,Harold P. J. Hintz,Roger M. Smith,Aziz Karim,Malcolm W. Cass,William A. Court,Mitsuyoshi Yatagai J. Chem. Soc. Chem. Commun. 1974 329
3. Amide bond formation: beyond the dilemma between activation and racemisation
Wataru Muramatsu,Tomohiro Hattori,Hisashi Yamamoto Chem. Commun. 2021 57 6346
4. Muscarine, imidazole, oxazole, thiazole and peptide alkaloids, and other miscellaneous alkaloids
John R. Lewis Nat. Prod. Rep. 1996 13 435
5. Imidazole, oxazole, and peptide alkaloids and other miscellaneous alkaloids
J. R. Lewis Nat. Prod. Rep. 1988 5 351
6. Contents pages
J. Chem. Soc. Perkin Trans. 1 1993 P141
7. Medium ring heterocycles: transamidation reactions of β-lactams
Leslie Crombie,Raymond C. F. Jones,Steven Osborne,Ab. Rasid Mat-Zin J. Chem. Soc. Chem. Commun. 1983 959
8. Azo dienophiles. Diels–Alder reactions of 4-phenyl-1,2,4-triazole-3,5-dione and 5-phenylpyrazol-3-one with functionalised dienes
Matthew P. Johnson,Christopher J. Moody J. Chem. Soc. Perkin Trans. 1 1985 71
9. Index pages
Nat. Prod. Rep. 1996 13 I1
10. Amaryllidaceae, muscarine, imidazole, oxazole, thiazole and peptide alkaloids, and other miscellaneous alkaloids
John R. Lewis Nat. Prod. Rep. 2000 17 57

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