(3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-6,7-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: 203544
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(ccc3OC)OC)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)C)OC
• InChI: InChI=1S/C26H27N3O5/c1-13-7-9-16-22(14(13)2)27-25(32)26(16)21-20(17-6-5-11-28(17)26)23(30)29(24(21)31)18-12-15(33-3)8-10-19(18)34-4/h7-10,12,17,20-21H,5-6,11H2,1-4H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: DNDQAQWBBUWGSB-PNOLHXSVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-6,7-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'-(2,5-dimethoxyphenyl)-6,7-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: 164259454
• PubChem CID: 16400791

理论计算性质

• Acid pKa: 11.4400215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.545662
• LogD (pH = 7.4): 2.2615762
• Log P: 2.7684083
• 摩尔折射率: 125.9661 cm^3
• 极化性: 47.99852 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

分子性质

产品相关信息

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