(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-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: 201283
• 分子式: C23H19N3O5
• 平均质量: 417.41406
• 单一同位素质量: 417.13247072
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1cccc3)N1[C@H]2CCC1
• InChI: InChI=1S/C23H19N3O5/c27-20-18-15-6-3-9-25(15)23(13-4-1-2-5-14(13)24-22(23)29)19(18)21(28)26(20)12-7-8-16-17(10-12)31-11-30-16/h1-2,4-5,7-8,10,15,18-19H,3,6,9,11H2,(H,24,29)/t15-,18+,19-,23+/m0/s1
• InChIKey: BIFWRLIMBVQLOC-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)-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)-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: 164257193
• PubChem CID: 16399819

理论计算性质

• Acid pKa: 11.468281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5533895
• LogD (pH = 7.4): 1.165469
• Log P: 1.6801416
• 摩尔折射率: 108.7242 cm^3
• 极化性: 41.922237 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds