(2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 353681
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)([C@H]1NC[C@@H](C1)NC(=O)CC1CCCC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccc2c1ccnc2)C)CC1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-27(15-18-8-4-7-17-13-24-10-9-20(17)18)23(29)21-12-19(14-25-21)26-22(28)11-16-5-2-3-6-16/h4,7-10,13,16,19,21,25H,2-3,5-6,11-12,14-15H2,1H3,(H,26,28)/t19-,21+/m1/s1
• InChIKey: AZBHOWJGXDUEFC-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.623385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6872342
• LogD (pH = 7.4): -0.10924159
• Log P: 1.4613478
• 摩尔折射率: 112.1813 cm^3
• 极化性: 45.209835 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.73
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6