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

• ChemBase编号: 708905
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)c1ncc(C(=O)NCc2onc(c2)CCC)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H25N5O3/c1-2-3-14-8-17(28-24-14)12-23-20(27)13-4-7-18(21-10-13)25-15-5-6-16(25)11-22-19(26)9-15/h4,7-8,10,15-16H,2-3,5-6,9,11-12H2,1H3,(H,22,26)(H,23,27)/t15-,16+/m1/s1
• InChIKey: TZGWWFXMCFRYCG-CVEARBPZSA-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-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.683101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2288729
• LogD (pH = 7.4): 1.3023924
• Log P: 1.3034216
• 摩尔折射率: 104.7851 cm^3
• 极化性: 38.965057 Å^3
• 极化表面积: 100.36 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: 0.43
• LOG S: -2.36
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6