8-cyclopropanecarbonyl-2-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 715683
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1nc(C)cc(n1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H28N4O3/c1-13-9-14(2)22-17(21-13)11-24-12-20(10-16(24)19(26)27)5-7-23(8-6-20)18(25)15-3-4-15/h9,15-16H,3-8,10-12H2,1-2H3,(H,26,27)
• InChIKey: WCZPBQSLRTZZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2483699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8692666
• LogD (pH = 7.4): -2.054299
• Log P: -1.8666241
• 摩尔折射率: 100.3946 cm^3
• 极化性: 38.9404 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.05
• LOG S: -4.88
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4