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

• ChemBase编号: 744314
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-5-21-10-17(8-13(21)16(24)25)3-6-20(7-4-17)15(23)12-9-18-11-19-14(12)22/h9,11,13H,2-8,10H2,1H3,(H,24,25)(H,18,19,22)
• InChIKey: USLOXHGNIPLVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6441423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0998821
• LogD (pH = 7.4): -3.1066964
• Log P: -3.0999322
• 摩尔折射率: 90.5872 cm^3
• 极化性: 34.879883 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -3.97
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4