(3S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 857373
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COc1ccc(C(=O)C)cc1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H20N2O5/c1-13(23)14-2-4-16(5-3-14)27-12-19(24)22-10-17(18(11-22)20(25)26)15-6-8-21-9-7-15/h2-9,17-18H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: DPSYCVUKMUEGRF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-acetylphenoxy)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.614466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0266695
• LogD (pH = 7.4): -2.5787408
• Log P: -0.47661665
• 摩尔折射率: 96.6608 cm^3
• 极化性: 37.359882 Å^3
• 极化表面积: 96.8 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: 0.68
• LOG S: -1.17
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 6