(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 201548
• 分子式: C35H26N2O5
• 平均质量: 554.59134
• 单一同位素质量: 554.18417194
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)c1ccccc1)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H26N2O5/c1-20-11-14-26-22(17-20)13-16-29-35(24-9-5-6-10-25(24)36-34(35)40)30(31(37(26)29)33(39)21-7-3-2-4-8-21)32(38)23-12-15-27-28(18-23)42-19-41-27/h2-18,29-31H,19H2,1H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: XPLLHDKAEAOFPM-ZXFZPVEDSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164257458
• PubChem CID: 16399877

理论计算性质

• Acid pKa: 9.615049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.151215
• LogD (pH = 7.4): 6.14863
• Log P: 6.151248
• 摩尔折射率: 159.8303 cm^3
• 极化性: 59.991432 Å^3
• 极化表面积: 84.94 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