6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 643800
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@H]2[C@@H](CNC2)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CNC[C@H]1Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H22N6O3/c1-9(2)16-21-14(22-25-16)8-19-15(24)10-3-4-13(18-5-10)20-11-6-17-7-12(11)23/h3-5,9,11-12,17,23H,6-8H2,1-2H3,(H,18,20)(H,19,24)/t11-,12-/m1/s1
• InChIKey: CZJUYKIWZSOUMU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.896271
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.10887
• LogD (pH = 7.4): -2.0178053
• Log P: 0.19483674
• 摩尔折射率: 93.1531 cm^3
• 极化性: 34.26983 Å^3
• 极化表面积: 125.2 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: 7
• 质子供体: 4
• Log P: -0.39
• LOG S: -2.7
• 极化表面积: 125.2 Å^2
• 可自由旋转的化学键: 6