(1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-methoxybenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 211549
• 分子式: C29H24ClN3O4
• 平均质量: 513.97156
• 单一同位素质量: 513.14553394
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OC)cccc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C29H24ClN3O4/c1-37-23-11-5-2-7-17(23)25(34)24-22-10-6-14-33(22)29(19-15-16(30)12-13-21(19)32-27(29)36)28(24)18-8-3-4-9-20(18)31-26(28)35/h2-5,7-9,11-13,15,22,24H,6,10,14H2,1H3,(H,31,35)(H,32,36)/t22-,24-,28+,29+/m0/s1
• InChIKey: RPTAQXNILUAFLR-MHPNLKRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267459
• PubChem CID: 16403931

理论计算性质

• Acid pKa: 10.478898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7596836
• LogD (pH = 7.4): 4.0127716
• Log P: 4.121749
• 摩尔折射率: 141.439 cm^3
• 极化性: 53.376408 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 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