2-oxo-8-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 331194
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1cc(ncn1)NC(C)C)CC2
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)19-12-8-13(18-9-17-12)21-5-3-16(4-6-21)11(15(23)24)7-14(22)20-16/h8-11H,3-7H2,1-2H3,(H,20,22)(H,23,24)(H,17,18,19)
• InChIKey: BWNSUESNLVPMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[6-(isopropylamino)pyrimidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[6-(isopropylamino)pyrimidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.662447
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0395374
• LogD (pH = 7.4): -2.5068293
• Log P: -2.024072
• 摩尔折射率: 90.8355 cm^3
• 极化性: 33.257164 Å^3
• 极化表面积: 107.45 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: 3
• Log P: 0.77
• LOG S: -2.29
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4