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

• ChemBase编号: 686321
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H22N2O3/c1-8(2)11-5-16(7-13(11)14(17)18)6-12-9(3)15-19-10(12)4/h8,11,13H,5-7H2,1-4H3,(H,17,18)/t11-,13+/m0/s1
• InChIKey: IMIQAQPYWGPIRN-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7249916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2443078
• LogD (pH = 7.4): -1.2408775
• Log P: -1.2394742
• 摩尔折射率: 73.032 cm^3
• 极化性: 27.747656 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: 1.56
• LOG S: -4.54
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4