(3S,4R)-4-(3-fluorophenyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 750878
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C21H17FN2O4/c22-16-3-1-2-15(8-16)17-10-24(11-18(17)21(26)27)20(25)14-6-4-13(5-7-14)19-9-23-12-28-19/h1-9,12,17-18H,10-11H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: AVADWAYMRNRYNM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.150484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84048384
• LogD (pH = 7.4): -0.86034155
• Log P: 2.2062843
• 摩尔折射率: 99.0628 cm^3
• 极化性: 38.364685 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4