(1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-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: 212784
• 分子式: C30H26ClN3O5
• 平均质量: 543.99754
• 单一同位素质量: 543.15609863
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cccc1Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C30H26ClN3O5/c1-38-16-12-13-17(23(15-16)39-2)26(35)24-22-11-6-14-34(22)30(19-8-5-9-20(31)25(19)33-28(30)37)29(24)18-7-3-4-10-21(18)32-27(29)36/h3-5,7-10,12-13,15,22,24H,6,11,14H2,1-2H3,(H,32,36)(H,33,37)/t22-,24-,29+,30+/m0/s1
• InChIKey: KNDDKRUBELVLKA-SFYJVUIZSA-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)-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',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: 164268694
• PubChem CID: 16404658

理论计算性质

• Acid pKa: 10.605905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6393635
• LogD (pH = 7.4): 3.8640683
• Log P: 3.9640777
• 摩尔折射率: 147.9022 cm^3
• 极化性: 55.925224 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