N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 793275
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-13(2)17-10-9-16(19(23)21-17)18(22)20-15(12-24-3)11-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: VWLVPGHAXFHEPD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.69441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1363297
• LogD (pH = 7.4): 2.136137
• Log P: 2.1363323
• 摩尔折射率: 95.7345 cm^3
• 极化性: 36.164566 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7