8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 441129
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11-9-19-14(12(2)16(11)23)10-21-6-4-18(5-7-21)13(17(24)25)8-15(22)20(18)3/h9,13H,4-8,10H2,1-3H3,(H,19,23)(H,24,25)
• InChIKey: PRTHLILQVRMGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8584187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9768617
• LogD (pH = 7.4): -3.1488307
• Log P: -2.977855
• 摩尔折射率: 94.0133 cm^3
• 极化性: 35.716278 Å^3
• 极化表面积: 89.95 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: 0.43
• LOG S: -2.1
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3