8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 576986
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1ncc(C(=O)N(CC)C)cc1)CC2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C19H26N4O4/c1-4-21(2)17(25)13-5-6-15(20-12-13)23-9-7-19(8-10-23)14(18(26)27)11-16(24)22(19)3/h5-6,12,14H,4,7-11H2,1-3H3,(H,26,27)
• InChIKey: CJMCHOOAFINVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-{[ethyl(methyl)amino]carbonyl}pyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8539217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7292871
• LogD (pH = 7.4): -3.2817466
• Log P: -1.2296629
• 摩尔折射率: 100.8567 cm^3
• 极化性: 37.686634 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4