6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 574837
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O2/c1-2-3-15-9-17(25-22-15)11-21-19(24)14-5-7-18(20-10-14)23-12-13-4-6-16(23)8-13/h5,7,9-10,13,16H,2-4,6,8,11-12H2,1H3,(H,21,24)/t13-,16-/m0/s1
• InChIKey: OAUNHMAMLVDGDT-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.267019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5368202
• LogD (pH = 7.4): 2.6183062
• Log P: 2.6194587
• 摩尔折射率: 96.922 cm^3
• 极化性: 35.8722 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4