8-[(2-aminopyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 660401
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccnc1N)C
• InChI: InChI=1S/C16H22N4O3/c1-19-13(21)9-12(15(22)23)16(19)4-7-20(8-5-16)10-11-3-2-6-18-14(11)17/h2-3,6,12H,4-5,7-10H2,1H3,(H2,17,18)(H,22,23)
• InChIKey: BBHIFILWIPLNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6190968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.527071
• LogD (pH = 7.4): -3.53897
• Log P: -3.4845202
• 摩尔折射率: 86.0508 cm^3
• 极化性: 32.655907 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.59
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3