2-oxo-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 349602
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cnc(nc1)N1CCCC1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnc(nc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c24-15-9-14(16(25)26)18(21-15)3-7-22(8-4-18)12-13-10-19-17(20-11-13)23-5-1-2-6-23/h10-11,14H,1-9,12H2,(H,21,24)(H,25,26)
• InChIKey: MEIBBPDRTVSJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 98.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.5352893
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9707494
• LogD (pH = 7.4): -3.1314313
• Log P: -2.9740198
• 摩尔折射率: 96.877 cm^3
• 极化性: 36.57812 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4