N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 737703
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H28N2O3/c1-17-8-7-13-22(26)24(17)15-14-21(25)23-19-11-5-6-12-20(19)27-16-18-9-3-2-4-10-18/h2-4,7-10,13,19-20H,5-6,11-12,14-16H2,1H3,(H,23,25)/t19-,20-/m0/s1
• InChIKey: VSPRUKTUUDBLLY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.657303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6663067
• LogD (pH = 7.4): 2.6663067
• Log P: 2.6663067
• 摩尔折射率: 108.0035 cm^3
• 极化性: 40.956947 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7