N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 373136
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H19N7O3/c1-11-22-18(28-24-11)12-2-3-16(21-8-12)25-7-4-13(15(26)10-25)23-17(27)14-9-19-5-6-20-14/h2-3,5-6,8-9,13,15,26H,4,7,10H2,1H3,(H,23,27)/t13-,15-/m1/s1
• InChIKey: SZOCJUVEOLLZHZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.071428865
• LogD (pH = 7.4): 0.007453393
• Log P: 0.008562948
• 摩尔折射率: 110.8927 cm^3
• 极化性: 37.55041 Å^3
• 极化表面积: 130.16 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: 8
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.05
• 极化表面积: 130.16 Å^2
• 可自由旋转的化学键: 4