N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 721500
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(CC(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21N5O4/c1-10-12(11(2)26-21-10)7-16(24)22-6-3-13(15(23)9-22)20-17(25)14-8-18-4-5-19-14/h4-5,8,13,15,23H,3,6-7,9H2,1-2H3,(H,20,25)/t13-,15-/m1/s1
• InChIKey: AMDCGMMMOMUPEB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9087577
• LogD (pH = 7.4): -1.9087107
• Log P: -1.9087099
• 摩尔折射率: 92.0718 cm^3
• 极化性: 34.61158 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.11
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 4