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

• ChemBase编号: 670709
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(cc(n1)C)c1ccccc1)CC2
• Canonical SMILES: Cc1nc(CN2CCC3(CC2)C(CC(=O)N3C)C(=O)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-15-12-18(16-6-4-3-5-7-16)24-19(23-15)14-26-10-8-22(9-11-26)17(21(28)29)13-20(27)25(22)2/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,28,29)
• InChIKey: GNCSCGWENYJHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5908203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2402561
• LogD (pH = 7.4): -1.8182647
• Log P: -1.2325314
• 摩尔折射率: 108.7245 cm^3
• 极化性: 43.29284 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: 2.13
• LOG S: -3.9
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4