2-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 378231
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]([C@H](C1)NC(=O)CC1CCCC1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1C(=O)N)CC1CCCC1
• InChI: InChI=1S/C20H28N4O2/c21-19(26)15-6-3-9-22-20(15)24-11-16(14-7-8-14)17(12-24)23-18(25)10-13-4-1-2-5-13/h3,6,9,13-14,16-17H,1-2,4-5,7-8,10-12H2,(H2,21,26)(H,23,25)/t16-,17+/m1/s1
• InChIKey: DRKPPFSUGOBNOG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: 2-{(3R*,4S*)-3-[(cyclopentylacetyl)amino]-4-cyclopropyl-1-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.734242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.739014
• LogD (pH = 7.4): 1.8813193
• Log P: 1.8835002
• 摩尔折射率: 100.6219 cm^3
• 极化性: 38.220535 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6