(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 621320
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17NO7/c20-8-11-2-4-15(26-11)17(21)19-6-12(13(7-19)18(22)23)10-1-3-14-16(5-10)25-9-24-14/h1-5,12-13,20H,6-9H2,(H,22,23)/t12-,13+/m0/s1
• InChIKey: YAIJMQQHTVISOI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.924932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1910777
• LogD (pH = 7.4): -2.8099365
• Log P: 0.39059594
• 摩尔折射率: 87.9745 cm^3
• 极化性: 33.71356 Å^3
• 极化表面积: 109.44 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: 2
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 4