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

• ChemBase编号: 572022
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(Cc2cnc(nc2)COC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-25-13-18-20-9-16(10-21-18)12-22-7-6-15(11-22)8-14-2-4-17(5-3-14)19(23)24/h2-5,9-10,15H,6-8,11-13H2,1H3,(H,23,24)
• InChIKey: LMTUMKUCDOGFBG-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)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-[(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0520716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7649953
• LogD (pH = 7.4): -0.77552253
• Log P: -0.75727963
• 摩尔折射率: 96.3076 cm^3
• 极化性: 36.600113 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.94
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7