(1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-5''-methyl-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: 215152
• 分子式: C31H28ClN3O5
• 平均质量: 558.02412
• 单一同位素质量: 557.17174869
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C31H28ClN3O5/c1-16-13-20-26(21(32)14-16)34-29(38)31(20)30(19-7-4-5-8-22(19)33-28(30)37)25(23-9-6-12-35(23)31)27(36)18-11-10-17(39-2)15-24(18)40-3/h4-5,7-8,10-11,13-15,23,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t23-,25-,30+,31+/m0/s1
• InChIKey: JVKNTDSYNORIEP-KDLQGFRMSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-5''-methyl-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)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-5''-methyl-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: 164271062
• PubChem CID: 16405784

理论计算性质

• Acid pKa: 10.620866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.028683
• LogD (pH = 7.4): 4.347388
• Log P: 4.477499
• 摩尔折射率: 152.9434 cm^3
• 极化性: 57.68605 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