5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 753669
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2C[C@@H](NC(=O)C)CC2)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-3-27-17-5-4-13(10-15(17)18(25)26)16-6-8-20-19(22-16)23-9-7-14(11-23)21-12(2)24/h4-6,8,10,14H,3,7,9,11H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1
• InChIKey: ISYSKPBDRXQRDE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(3S)-3-(acetylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3205123
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20352054
• LogD (pH = 7.4): -1.6451471
• Log P: 0.9462096
• 摩尔折射率: 100.2893 cm^3
• 极化性: 38.853924 Å^3
• 极化表面积: 104.65 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: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6