8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 564552
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(N(CC)C)ccn1)CC2
• Canonical SMILES: CCN(c1ccnc(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C17H25N5O3/c1-4-20(2)13-5-8-18-16(19-13)22-9-6-17(7-10-22)12(15(24)25)11-14(23)21(17)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,24,25)
• InChIKey: MHOKDUSRAJROTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7244961
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0210838
• LogD (pH = 7.4): -1.5722369
• Log P: -1.0017197
• 摩尔折射率: 95.1807 cm^3
• 极化性: 35.090115 Å^3
• 极化表面积: 89.87 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: 2.08
• LOG S: -3.51
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4