(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-2'-phenyl-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: 202724
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[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)c1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-13-11-14(2)20-16(12-13)24(23(30)25-20)19-18(17-9-6-10-26(17)24)21(28)27(22(19)29)15-7-4-3-5-8-15/h3-5,7-8,11-12,17-19H,6,9-10H2,1-2H3,(H,25,30)/t17-,18+,19-,24+/m0/s1
• InChIKey: XMHASTDXUCNSKX-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-5,7-dimethyl-2'-phenyl-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)-5,7-dimethyl-2'-phenyl-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: 164258634
• PubChem CID: 7091201

理论计算性质

• Acid pKa: 11.493338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6523196
• LogD (pH = 7.4): 2.4107645
• Log P: 3.0837507
• 摩尔折射率: 113.0397 cm^3
• 极化性: 42.93656 Å^3
• 极化表面积: 69.72 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