N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 529663
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C33H34N4O3/c1-36(2)32-25(16-24-15-22-7-6-8-23(22)17-29(24)34-32)20-37(19-21-11-13-26(40-3)14-12-21)31(38)18-30-27-9-4-5-10-28(27)33(39)35-30/h4-5,9-17,30H,6-8,18-20H2,1-3H3,(H,35,39)
• InChIKey: XGLQCUKJZCOBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7724733
• LogD (pH = 7.4): 5.35635
• Log P: 5.373079
• 摩尔折射率: 157.8905 cm^3
• 极化性: 60.62384 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.61
• LOG S: -7.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6