N-[(1R,2R)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-propylpropanamide

• ChemBase编号: 433659
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: n1(c(=O)cccc1C)CCC(=O)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H28N2O3/c1-3-12-20(15-8-4-5-9-16(15)21)18(23)11-13-19-14(2)7-6-10-17(19)22/h6-7,10,15-16,21H,3-5,8-9,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HTLGRYQPYTYKSM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-propylpropanamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-3-(2-methyl-6-oxopyridin-1-yl)-N-propylpropanamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-propylpropanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.65

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.578523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4017129
• LogD (pH = 7.4): 1.4017135
• Log P: 1.4017135
• 摩尔折射率: 92.809 cm^3
• 极化性: 34.98345 Å^3
• 极化表面积: 60.85 Å^2