8-(2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 428765
• 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(c1nc(ncc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-3-8-21-12-17(11-14(21)16(22)23)5-9-20(10-6-17)15-4-7-18-13(2)19-15/h4,7,14H,3,5-6,8-12H2,1-2H3,(H,22,23)
• InChIKey: LMARITWMOZETEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3163624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3931634
• LogD (pH = 7.4): -0.6080493
• Log P: -0.5820114
• 摩尔折射率: 90.1269 cm^3
• 极化性: 34.130394 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: 1.31
• LOG S: -4.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4