(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 791365
• 分子式: C20H20FNO5
• 平均质量: 373.3749032
• 单一同位素质量: 373.13255097
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COc1cc(F)ccc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C20H20FNO5/c1-26-18-8-3-2-7-15(18)16-10-22(11-17(16)20(24)25)19(23)12-27-14-6-4-5-13(21)9-14/h2-9,16-17H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: QIZGENRNXKBMNI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.788963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4893681
• LogD (pH = 7.4): -1.0651921
• Log P: 2.2022243
• 摩尔折射率: 95.0945 cm^3
• 极化性: 36.736332 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6