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

• ChemBase编号: 581047
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C[C@H](CC1)O
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H22N4O3/c1-2-3-13-8-15(24-20-13)10-19-17(23)12-4-5-16(18-9-12)21-7-6-14(22)11-21/h4-5,8-9,14,22H,2-3,6-7,10-11H2,1H3,(H,19,23)/t14-/m0/s1
• InChIKey: SNMUGYXGPYSUEP-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99154794
• LogD (pH = 7.4): 1.0748051
• Log P: 1.0759853
• 摩尔折射率: 91.2287 cm^3
• 极化性: 33.572674 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.63
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4