2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 464139
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@H](C1)CCC)NC(=O)CCO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCO)c1ncccc1C(=O)NC
• InChI: InChI=1S/C17H26N4O3/c1-3-5-12-10-21(11-14(12)20-15(23)7-9-22)16-13(17(24)18-2)6-4-8-19-16/h4,6,8,12,14,22H,3,5,7,9-11H2,1-2H3,(H,18,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: CJLNZRXAFRFWRG-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-{(3R*,4S*)-3-[(3-hydroxypropanoyl)amino]-4-propyl-1-pyrrolidinyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.07064
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14907591
• LogD (pH = 7.4): 0.2885517
• Log P: 0.2906814
• 摩尔折射率: 92.5985 cm^3
• 极化性: 34.79867 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.12
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7