(2'S,3R,3'S,7'aS)-7''-methyl-2'-[4-(propan-2-yloxy)benzoyl]-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 215278
• 分子式: C32H31N3O4
• 平均质量: 521.60624
• 单一同位素质量: 521.23145649
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1C)C(=O)c1ccc(OC(C)C)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)C
• InChI: InChI=1S/C32H31N3O4/c1-18(2)39-21-15-13-20(14-16-21)27(36)28-31(22-9-4-5-11-24(22)33-29(31)37)25-12-7-17-35(25)32(28)23-10-6-8-19(3)26(23)34-30(32)38/h4-6,8-11,13-16,18,25,28H,7,12,17H2,1-3H3,(H,33,37)(H,34,38)/t25-,28-,31+,32+/m0/s1
• InChIKey: SHZNRDYZSOJXCP-AFSZJOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,3'S,7'aS)-7''-methyl-2'-[4-(propan-2-yloxy)benzoyl]-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC传统名: (2'S,3R,3'S,7'aS)-2'-(4-isopropoxybenzoyl)-7''-methyl-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

登记号

• PubChem SID: 164271188
• PubChem CID: 16405889

理论计算性质

• Acid pKa: 7.5512805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4580908
• LogD (pH = 7.4): 4.0978427
• Log P: 4.356103
• 摩尔折射率: 150.8428 cm^3
• 极化性: 56.94363 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds