(3S,4R)-4-(3-fluorophenyl)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 705183
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(cc1)O)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H20FNO4/c21-15-3-1-2-14(10-15)17-11-22(12-18(17)20(25)26)19(24)9-6-13-4-7-16(23)8-5-13/h1-5,7-8,10,17-18,23H,6,9,11-12H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: RKIHPZFLQPINFB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.201933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5014368
• LogD (pH = 7.4): -0.21717982
• Log P: 2.818335
• 摩尔折射率: 93.973 cm^3
• 极化性: 35.95078 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.58
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5