8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 842111
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)CC)C)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-4-8-23-13-19(12-16(23)18(24)25)6-9-22(10-7-19)17-11-15(5-2)20-14(3)21-17/h11,16H,4-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: JXXVPTPHFROKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-ethyl-2-methyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3312758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0445801
• LogD (pH = 7.4): 0.16723236
• Log P: 0.2655457
• 摩尔折射率: 99.3453 cm^3
• 极化性: 37.729042 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.76
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5