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

• ChemBase编号: 526001
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-11-6-4-5-7-14(11)16-9-20(10-17(16)18(21)22)8-15-12(2)19-23-13(15)3/h4-7,16-17H,8-10H2,1-3H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: WZBXLZMXZQRHSM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7816463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32938087
• LogD (pH = 7.4): -0.3250661
• Log P: -0.32372007
• 摩尔折射率: 89.0186 cm^3
• 极化性: 33.555767 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: 2.3
• LOG S: -5.53
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4