(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 636387
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H20N2O5/c1-10-13(11(2)25-19-10)6-20-7-14(15(8-20)18(21)22)12-3-4-16-17(5-12)24-9-23-16/h3-5,14-15H,6-9H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: DYEDYIBVGSREJE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2705486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2148323
• LogD (pH = 7.4): -1.2212263
• Log P: -1.2136196
• 摩尔折射率: 89.7443 cm^3
• 极化性: 34.31947 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.23
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 4