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

• ChemBase编号: 864823
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H20N2O3/c1-11-14(12(2)22-18-11)8-19-9-15(16(10-19)17(20)21)13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: DJQFFYCVKYTTBH-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.688962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8414883
• LogD (pH = 7.4): -0.83904535
• Log P: -0.8373167
• 摩尔折射率: 83.9774 cm^3
• 极化性: 31.793898 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: 1.84
• LOG S: -5.03
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4