8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 728679
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(cc(n1)C)C1CCC1)CC2
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-12-10-15(13-4-3-5-13)21-18(20-12)23-8-6-19(7-9-23)14(17(25)26)11-16(24)22(19)2/h10,13-14H,3-9,11H2,1-2H3,(H,25,26)
• InChIKey: XHUJJPJHANHVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6340804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7462045
• LogD (pH = 7.4): -2.197727
• Log P: -0.08738785
• 摩尔折射率: 96.8732 cm^3
• 极化性: 36.733166 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.94
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3