(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 862806
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H19FN2O3/c1-10-14(11(2)23-19-10)7-20-8-15(16(9-20)17(21)22)12-4-3-5-13(18)6-12/h3-6,15-16H,7-9H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: VZPVPTUKYYELGI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6048412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6947645
• LogD (pH = 7.4): -0.70142096
• Log P: -0.69196045
• 摩尔折射率: 84.1938 cm^3
• 极化性: 31.508308 Å^3
• 极化表面积: 66.57 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: 1.89
• LOG S: -5.21
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4