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

• ChemBase编号: 857434
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C14H20N2O3/c1-8-11(9(2)19-15-8)5-16-6-12(10-3-4-10)13(7-16)14(17)18/h10,12-13H,3-7H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: DTSQEAXJUNOCDR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6048384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7067491
• LogD (pH = 7.4): -1.7051932
• Log P: -1.7034867
• 摩尔折射率: 71.2298 cm^3
• 极化性: 27.03136 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: 1.05
• LOG S: -4.09
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4