(2R)-2-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]propanamide

• ChemBase编号: 623475
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N[C@@H](C(=O)N)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N[C@@H](C(=O)N)C)C
• InChI: InChI=1S/C13H19N3O3/c1-5-16-8(3)6-7(2)10(13(16)19)12(18)15-9(4)11(14)17/h6,9H,5H2,1-4H3,(H2,14,17)(H,15,18)/t9-/m1/s1
• InChIKey: AJNRETGTWUDIST-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]propanamide
• IUPAC传统名: (2R)-2-[(1-ethyl-4,6-dimethyl-2-oxopyridin-3-yl)formamido]propanamide
• 别名: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.591942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7134388
• LogD (pH = 7.4): -0.7134411
• Log P: -0.71343863
• 摩尔折射率: 72.9856 cm^3
• 极化性: 27.129835 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.05
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 4