4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 519905
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-12-17-19-8-13(9-20-17)10-21-7-6-16(11-21)14-2-4-15(5-3-14)18(22)23/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: WXBULCIQCGEUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 4-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9120955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1847346
• LogD (pH = 7.4): -1.1966052
• Log P: -1.1792294
• 摩尔折射率: 91.7066 cm^3
• 极化性: 34.760082 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6