(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 417896
• 分子式: C18H18N2O6
• 平均质量: 358.34532
• 单一同位素质量: 358.11648631
• SMILES: N1(C(=O)c2c(onc2C)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H18N2O6/c1-9-16(10(2)26-19-9)17(21)20-6-12(13(7-20)18(22)23)11-3-4-14-15(5-11)25-8-24-14/h3-5,12-13H,6-8H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: SIEXZOYRSGONMZ-QWHCGFSZSA-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-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.983976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65215904
• LogD (pH = 7.4): -2.295277
• Log P: 0.87317485
• 摩尔折射率: 90.0734 cm^3
• 极化性: 33.888092 Å^3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 3