(1'S,3R,3'S,7'aS)-5''-ethyl-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: 215666
• 分子式: C33H33N3O6
• 平均质量: 567.63162
• 单一同位素质量: 567.23693579
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)CCC4)C(=O)Nc1c3cc(cc1)CC)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(CC)cc1
• InChI: InChI=1S/C33H33N3O6/c1-5-18-12-13-23-21(15-18)33(31(39)35-23)32(20-9-6-7-10-22(20)34-30(32)38)27(24-11-8-14-36(24)33)28(37)19-16-25(40-2)29(42-4)26(17-19)41-3/h6-7,9-10,12-13,15-17,24,27H,5,8,11,14H2,1-4H3,(H,34,38)(H,35,39)/t24-,27-,32+,33+/m0/s1
• InChIKey: YAONODVEIISWDZ-VTQDICDJSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-5''-ethyl-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''-ethyl-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: 164271576
• PubChem CID: 16406232

理论计算性质

• Acid pKa: 10.86001
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0322948
• LogD (pH = 7.4): 3.7186625
• Log P: 4.1603518
• 摩尔折射率: 159.2028 cm^3
• 极化性: 60.153564 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 6
• 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