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

• ChemBase编号: 585916
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO6/c1-10-5-13(11(2)26-10)18(21)20-7-14(15(8-20)19(22)23)12-3-4-16-17(6-12)25-9-24-16/h3-6,14-15H,7-9H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: MNFVKHQRSZCLIY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethyl-3-furoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1552663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3559554
• LogD (pH = 7.4): -1.346324
• Log P: 1.7170662
• 摩尔折射率: 91.703 cm^3
• 极化性: 34.719322 Å^3
• 极化表面积: 89.21 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 3