(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-bromo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase编号: 199628
• 分子式: C23H18BrN3O5
• 平均质量: 496.31012
• 单一同位素质量: 495.04298269
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18BrN3O5/c24-11-3-5-14-13(8-11)23(22(30)25-14)19-18(15-2-1-7-26(15)23)20(28)27(21(19)29)12-4-6-16-17(9-12)32-10-31-16/h3-6,8-9,15,18-19H,1-2,7,10H2,(H,25,30)/t15-,18+,19-,23+/m0/s1
• InChIKey: SSLKITCDSVLEMR-NSNOHRKYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-bromo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC传统名: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-bromo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

登记号

• PubChem SID: 164255538
• PubChem CID: 16399439

理论计算性质

• Acid pKa: 11.462884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4244442
• LogD (pH = 7.4): 2.3991036
• Log P: 2.4488943
• 摩尔折射率: 116.347 cm^3
• 极化性: 44.785954 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds