(3S,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 450701
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1cc(no1)C1CCCCC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C21H25FN2O3/c22-16-8-4-7-15(9-16)18-12-24(13-19(18)21(25)26)11-17-10-20(23-27-17)14-5-2-1-3-6-14/h4,7-10,14,18-19H,1-3,5-6,11-13H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: ZJYSXAPBLMHNCM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4007535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1434437
• LogD (pH = 7.4): 1.1181532
• Log P: 1.144591
• 摩尔折射率: 100.1238 cm^3
• 极化性: 38.192898 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.97
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5