8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 481283
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1c(nc(nc1)C1CC1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cnc(nc1C)C1CC1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-10-12(9-19-15(20-10)11-2-3-11)16(24)22-6-4-18(5-7-22)13(17(25)26)8-14(23)21-18/h9,11,13H,2-8H2,1H3,(H,21,23)(H,25,26)
• InChIKey: NNLNYZQKTUPRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5734577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7070248
• LogD (pH = 7.4): -4.168404
• Log P: -0.9099326
• 摩尔折射率: 91.9056 cm^3
• 极化性: 34.825325 Å^3
• 极化表面积: 112.49 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: 2
• Log P: -1.95
• LOG S: -1.46
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3