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

• ChemBase编号: 420861
• 分子式: C18H18N2O6
• 平均质量: 358.34532
• 单一同位素质量: 358.11648631
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O6/c1-10-4-12(26-19-10)6-17(21)20-7-13(14(8-20)18(22)23)11-2-3-15-16(5-11)25-9-24-15/h2-5,13-14H,6-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: FKUHFIOFGKXNIV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9225006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0105162
• LogD (pH = 7.4): -2.6281917
• Log P: 0.57378
• 摩尔折射率: 88.8526 cm^3
• 极化性: 34.156067 Å^3
• 极化表面积: 102.1 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: 1.11
• LOG S: -2.76
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 4