6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 837783
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)[C@H](CO)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC[C@H]1CO
• InChI: InChI=1S/C18H24N4O3/c1-2-4-14-9-16(25-21-14)11-20-18(24)13-6-7-17(19-10-13)22-8-3-5-15(22)12-23/h6-7,9-10,15,23H,2-5,8,11-12H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: XPZFLHHTIWYZDM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.203724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5141083
• LogD (pH = 7.4): 1.5922477
• Log P: 1.593348
• 摩尔折射率: 95.8733 cm^3
• 极化性: 35.404976 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.88
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5