(2'S,3R,3'S,7'aS)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-methyl-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: 213577
• 分子式: C31H28ClN3O5
• 平均质量: 558.02412
• 单一同位素质量: 557.17174869
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cc(C)cc3Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C31H28ClN3O5/c1-16-13-19-25(20(32)14-16)34-29(38)31(19)27(26(36)17-10-11-22(39-2)23(15-17)40-3)30(24-9-6-12-35(24)31)18-7-4-5-8-21(18)33-28(30)37/h4-5,7-8,10-11,13-15,24,27H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t24-,27-,30+,31+/m0/s1
• InChIKey: XEXABDNAKDLJKS-LQBYHZHOSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-methyl-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)-7''-chloro-2'-(3,4-dimethoxybenzoyl)-5''-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: 164269487
• PubChem CID: 16405118

理论计算性质

• Acid pKa: 9.053829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.892406
• LogD (pH = 7.4): 4.2190742
• Log P: 4.477499
• 摩尔折射率: 152.9434 cm^3
• 极化性: 57.685802 Å^3
• 极化表面积: 96.97 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