(3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-5-methyl-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: 203131
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cc(cc1)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2)OC
• InChI: InChI=1S/C25H25N3O5/c1-13-6-8-16-15(11-13)25(24(31)26-16)21-20(17-5-4-10-27(17)25)22(29)28(23(21)30)18-12-14(32-2)7-9-19(18)33-3/h6-9,11-12,17,20-21H,4-5,10H2,1-3H3,(H,26,31)/t17-,20+,21-,25+/m0/s1
• InChIKey: AOUQYLDAJCKKPI-DNBVQBCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-5-methyl-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'-(2,5-dimethoxyphenyl)-5-methyl-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: 164259041
• PubChem CID: 16400552

理论计算性质

• 极化性: 46.237175 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.447368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.030294565
• LogD (pH = 7.4): 1.7467425
• Log P: 2.254987
• 摩尔折射率: 120.9249 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds