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

• ChemBase编号: 855075
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cnc(nc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H26N4O3/c1-3-6-22-12-18(9-15(22)17(24)25)4-7-21(8-5-18)16(23)14-10-19-13(2)20-11-14/h10-11,15H,3-9,12H2,1-2H3,(H,24,25)
• InChIKey: TWOIAPYSNQKQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7544578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1557574
• LogD (pH = 7.4): -2.1559212
• Log P: -2.1557295
• 摩尔折射率: 94.2566 cm^3
• 极化性: 35.86216 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: -0.37
• LOG S: -4.79
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4