(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-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: 203780
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(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/C25H23N3O5/c1-12-8-13(2)21-15(9-12)25(24(31)26-21)20-19(16-4-3-7-27(16)25)22(29)28(23(20)30)14-5-6-17-18(10-14)33-11-32-17/h5-6,8-10,16,19-20H,3-4,7,11H2,1-2H3,(H,26,31)/t16-,19+,20-,25+/m0/s1
• InChIKey: CGRILSBRFQVTJJ-KHTISZTLSA-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)-5,7-dimethyl-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)-5,7-dimethyl-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: 164259690
• PubChem CID: 16400929

理论计算性质

• Acid pKa: 11.492712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3129797
• LogD (pH = 7.4): 2.0658455
• Log P: 2.7069843
• 摩尔折射率: 118.8066 cm^3
• 极化性: 45.44032 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds