232922-22-4 (环己内酯E,Circumdatin E)

CAS号:
232922-22-4
中文名称:
环己内酯E
英文名称:
Circumdatin E
分子式:
C20H17N3O4
分子量:
363.367440082184

环己内酯E(232922-22-4)名称与标识符

名称

英文别名:
6H,10H-Pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16(5bH)-dione,7,8-dihydro-4-hydroxy-2-methoxy-, (5bS)-;10H,16H-Pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione,5b,6,7,8-tetrahydro-4-hydroxy-2-methoxy-, (5bS)- (9CI);Circumdatin E;Circumdatine E;10H,16H-Pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione, 5b,6,7,8-tetrahydro-4-hydroxy-2-methoxy-, (5bS)- (9CI);6H,10H-Pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16(5bH)-dione, 7,8-dihydro-4-hydroxy-2-methoxy-, (5bS)-;

标识符

InChIKey:
JIIDXCQQSWFYCR-HNNXBMFYSA-N
Inchi:
1S/C20H17N3O4/c1-27-11-9-13-17(16(24)10-11)21-18-15-7-4-8-22(15)19(25)12-5-2-3-6-14(12)23(18)20(13)26/h2-3,5-6,9-10,15,24H,4,7-8H2,1H3/t15-/m0/s1
SMILES:
N12C(=O)C3=C(N=C1[C@]1([H])CCCN1C(=O)C1=CC=CC=C12)C(O)=CC(OC)=C3

环己内酯E(232922-22-4)物化性质

计算特性

  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 重原子数量 : 27
  • 疏水参数计算参考值(XlogP) : 0.703