2-[(3R,4S)-3-cyclopentaneamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 417110
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C(C)C
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-11-24(18-15(20(26)21-3)9-6-10-22-18)12-17(16)23-19(25)14-7-4-5-8-14/h6,9-10,13-14,16-17H,4-5,7-8,11-12H2,1-3H3,(H,21,26)(H,23,25)/t16-,17+/m1/s1
• InChIKey: LMTGRHWVZYUKOM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-cyclopentaneamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-cyclopentaneamido-4-isopropylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-{(3R*,4S*)-3-[(cyclopentylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.086563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2407222
• LogD (pH = 7.4): 2.3801715
• Log P: 2.3823006
• 摩尔折射率: 102.7457 cm^3
• 极化性: 38.943676 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5