(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-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: 200415
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H23N3O3/c1-13-9-10-17(14(2)12-13)27-21(28)19-18-8-5-11-26(18)24(20(19)22(27)29)15-6-3-4-7-16(15)25-23(24)30/h3-4,6-7,9-10,12,18-20H,5,8,11H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: QHPCWZAHQVUYBV-CMCWBKRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-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'-(2,4-dimethylphenyl)-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: 164256325
• PubChem CID: 11875325

理论计算性质

• Acid pKa: 11.470502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78692394
• LogD (pH = 7.4): 2.5211353
• Log P: 3.0837507
• 摩尔折射率: 113.0397 cm^3
• 极化性: 42.936707 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds