8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 598386
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H22N4O4/c22-14-11(8-18-13(20-14)10-1-2-10)15(23)21-5-3-17(4-6-21)7-12(16(24)25)19-9-17/h8,10,12,19H,1-7,9H2,(H,24,25)(H,18,20,22)
• InChIKey: DKMZUJUWYBTWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.688419
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2745388
• LogD (pH = 7.4): -3.285176
• Log P: -3.2745652
• 摩尔折射率: 87.9096 cm^3
• 极化性: 34.167957 Å^3
• 极化表面积: 111.1 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: 6
• 质子供体: 3
• Log P: -1.83
• LOG S: -3.54
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3