8-cyclopropanecarbonyl-2-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 565913
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2c(ncnc2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cncnc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N4O4/c1-12-14(9-20-11-21-12)17(25)23-10-19(8-15(23)18(26)27)4-6-22(7-5-19)16(24)13-2-3-13/h9,11,13,15H,2-8,10H2,1H3,(H,26,27)
• InChIKey: USGYFYSEKUAUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2559922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6636484
• LogD (pH = 7.4): -3.868826
• Log P: -0.43239695
• 摩尔折射率: 96.6215 cm^3
• 极化性: 36.72489 Å^3
• 极化表面积: 103.7 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: 1
• Log P: -1.48
• LOG S: -1.96
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3