(1'S,3R,3'S,7'aR)-1'-(3-methoxybenzoyl)-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: 215891
• 分子式: C30H27N3O4
• 平均质量: 493.55308
• 单一同位素质量: 493.20015636
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1cc(OC)ccc1)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C30H27N3O4/c1-17-12-13-23-21(15-17)30(28(36)32-23)29(20-9-3-4-10-22(20)31-27(29)35)25(24-11-6-14-33(24)30)26(34)18-7-5-8-19(16-18)37-2/h3-5,7-10,12-13,15-16,24-25H,6,11,14H2,1-2H3,(H,31,35)(H,32,36)/t24-,25+,29-,30-/m1/s1
• InChIKey: ZENSQUXNPDFMBE-LPKQAODOSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aR)-1'-(3-methoxybenzoyl)-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'aR)-1'-(3-methoxybenzoyl)-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: 164271801
• PubChem CID: 16406411

理论计算性质

• Acid pKa: 10.805812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7265738
• LogD (pH = 7.4): 3.4607236
• Log P: 4.0311255
• 摩尔折射率: 141.6754 cm^3
• 极化性: 53.261047 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds