2-ethoxy-5-{2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 690206
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(N2C[C@@H](CC2)O)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CC[C@H](C1)O
• InChI: InChI=1S/C17H19N3O4/c1-2-24-15-4-3-11(9-13(15)16(22)23)14-5-7-18-17(19-14)20-8-6-12(21)10-20/h3-5,7,9,12,21H,2,6,8,10H2,1H3,(H,22,23)/t12-/m1/s1
• InChIKey: NHARYAAWLHXLRE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3166564
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.084391944
• LogD (pH = 7.4): -1.3572316
• Log P: 1.2379057
• 摩尔折射率: 89.188 cm^3
• 极化性: 34.57755 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5