2-[N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetic acid

• ChemBase编号: 846386
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)N(CC(=O)O)C2CCCCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N(C1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-11-9-12(2)18-16(22)15(11)17(23)19(10-14(20)21)13-7-5-3-4-6-8-13/h9,13H,3-8,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: TZPPUJFJOYWEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetic acid
• IUPAC传统名: [N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]acetic acid
• 别名: N-cycloheptyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 4.1210656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.018098801
• LogD (pH = 7.4): -1.6739079
• Log P: 1.4117709
• 摩尔折射率: 87.5361 cm^3
• 极化性: 33.070793 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.08
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4