2-methyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 619073
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncncc1CCC)CC2)C
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O2/c1-3-4-13-10-18-12-19-15(13)21-7-5-17(6-8-21)9-14(16(22)23)20(2)11-17/h10,12,14H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: JPCBKIDLFHSHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0730854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6260803
• LogD (pH = 7.4): -0.49665526
• Log P: -0.49682543
• 摩尔折射率: 90.4731 cm^3
• 极化性: 34.1301 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4