5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 783275
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CC(CC1)COC)C(=O)O
• Canonical SMILES: COCC1CCN(C1)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-18-6-7-2-3-14(4-7)5-8-9(10(15)16)13-11(17)12-8/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17)
• InChIKey: JNUYVMUCCFKEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7904837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5885077
• LogD (pH = 7.4): -3.6403117
• Log P: -3.5895257
• 摩尔折射率: 65.3332 cm^3
• 极化性: 24.48856 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.35
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 5