6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 455272
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(onc1CNC(=O)c1cnc(N2[C@H]3CC(=O)NC[C@@H]2CC3)cc1)C(C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H24N6O3/c1-11(2)19-23-15(24-28-19)10-22-18(27)12-3-6-16(20-8-12)25-13-4-5-14(25)9-21-17(26)7-13/h3,6,8,11,13-14H,4-5,7,9-10H2,1-2H3,(H,21,26)(H,22,27)/t13-,14+/m1/s1
• InChIKey: NLHRNFFKWUVPTI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.66036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3979784
• LogD (pH = 7.4): 1.4723291
• Log P: 1.4733689
• 摩尔折射率: 103.4151 cm^3
• 极化性: 38.131237 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5