(3S,3'aR,8'aS,8'bS)-2'-(2-methoxyphenyl)-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: 203695
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(OC)cccc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C24H23N3O4/c1-13-9-10-15-14(12-13)24(23(30)25-15)20-19(17-7-5-11-26(17)24)21(28)27(22(20)29)16-6-3-4-8-18(16)31-2/h3-4,6,8-10,12,17,19-20H,5,7,11H2,1-2H3,(H,25,30)/t17-,19+,20-,24+/m0/s1
• InChIKey: XHJOIIABHPKMBG-QLBZUPSYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164259605
• PubChem CID: 7091551

理论计算性质

• Acid pKa: 11.452275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1586523
• LogD (pH = 7.4): 1.8826994
• Log P: 2.4126582
• 摩尔折射率: 114.4617 cm^3
• 极化性: 43.703712 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 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