8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 454843
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1c(C)cc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-9-7-10(2)18-14(22)13(9)15(23)20-5-3-17(4-6-20)11(16(24)25)8-12(21)19-17/h7,11H,3-6,8H2,1-2H3,(H,18,22)(H,19,21)(H,24,25)
• InChIKey: VLSRFTOVGFBWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8534853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4011838
• LogD (pH = 7.4): -4.9877048
• Log P: -1.7506034
• 摩尔折射率: 89.5327 cm^3
• 极化性: 33.64083 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.78
• LOG S: -1.52
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 2