(2'S,3R,3'S,7'aS)-7''-chloro-2'-(4-methoxybenzoyl)-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: 208923
• 分子式: C29H24ClN3O4
• 平均质量: 513.97156
• 单一同位素质量: 513.14553394
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1Cl)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C29H24ClN3O4/c1-37-17-13-11-16(12-14-17)24(34)25-28(18-6-2-3-9-21(18)31-26(28)35)22-10-5-15-33(22)29(25)19-7-4-8-20(30)23(19)32-27(29)36/h2-4,6-9,11-14,22,25H,5,10,15H2,1H3,(H,31,35)(H,32,36)/t22-,25-,28+,29+/m0/s1
• InChIKey: HUWYWGOVTDZYLP-JMBFNUQRSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(4-methoxybenzoyl)-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'-(4-methoxybenzoyl)-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: 164264833
• PubChem CID: 16402495

理论计算性质

• Acid pKa: 9.132236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.578129
• LogD (pH = 7.4): 3.898937
• Log P: 4.121749
• 摩尔折射率: 141.439 cm^3
• 极化性: 53.390385 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 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