(1'S,3R,3'S,7'aS)-5''-chloro-1'-(3,4,5-trimethoxybenzoyl)-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: 215388
• 分子式: C31H28ClN3O6
• 平均质量: 574.02352
• 单一同位素质量: 573.16666331
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C31H28ClN3O6/c1-39-23-13-16(14-24(40-2)27(23)41-3)26(36)25-22-9-6-12-35(22)31(19-15-17(32)10-11-21(19)34-29(31)38)30(25)18-7-4-5-8-20(18)33-28(30)37/h4-5,7-8,10-11,13-15,22,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t22-,25-,30+,31+/m0/s1
• InChIKey: GNVOSTVXFDIHMN-JZMUPVMCSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(3,4,5-trimethoxybenzoyl)-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'-(3,4,5-trimethoxybenzoyl)-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: 164271298
• PubChem CID: 16405987

理论计算性质

• Acid pKa: 10.851938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4361365
• LogD (pH = 7.4): 3.696712
• Log P: 3.8064065
• 摩尔折射率: 154.3654 cm^3
• 极化性: 58.447037 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds