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

• ChemBase编号: 625102
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(NCC(=O)O)ccn1)CC2
• Canonical SMILES: OC(=O)CNc1ccnc(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H21N5O5/c1-20-12(22)8-10(14(25)26)16(20)3-6-21(7-4-16)15-17-5-2-11(19-15)18-9-13(23)24/h2,5,10H,3-4,6-9H2,1H3,(H,23,24)(H,25,26)(H,17,18,19)
• InChIKey: HRNQIVYIQQNBMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3251426
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -4.099223
• LogD (pH = 7.4): -6.221077
• Log P: -2.7700691
• 摩尔折射率: 92.2819 cm^3
• 极化性: 33.90963 Å^3
• 极化表面积: 135.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.31
• 极化表面积: 135.96 Å^2
• 可自由旋转的化学键: 5