(1'R,2S,2'S,7'aS)-2'-benzoyl-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

• ChemBase编号: 194001
• 分子式: C29H22N2O4
• 平均质量: 462.49598
• 单一同位素质量: 462.15795719
• SMILES: [C@@]12(N3[C@H]([C@]4([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c4cccc1)CCC3)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: O=C([C@@H]1[C@@]2(C(=O)c3c(C2=O)cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1ccccc1
• InChI: InChI=1S/C29H22N2O4/c32-23(17-9-2-1-3-10-17)24-28(20-13-6-7-14-21(20)30-27(28)35)22-15-8-16-31(22)29(24)25(33)18-11-4-5-12-19(18)26(29)34/h1-7,9-14,22,24H,8,15-16H2,(H,30,35)/t22-,24-,28+/m0/s1
• InChIKey: PFNVEKFZIFJNBO-SNUWEPMUSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'S,7'aS)-2'-benzoyl-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione
• IUPAC传统名: (1'R,2S,2'S,7'aS)-2'-benzoyl-5',6',7',7'a-tetrahydro-1''H,2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

登记号

• PubChem SID: 164249911
• PubChem CID: 16398217

理论计算性质

• Acid pKa: 7.469637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.427699
• LogD (pH = 7.4): 3.430276
• Log P: 3.8074403
• 摩尔折射率: 131.1501 cm^3
• 极化性: 49.73208 Å^3
• 极化表面积: 83.55 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