(3S,4R)-1-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 735602
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1oc(C(=O)O)cc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c22-17(20-8-13-6-7-16(27-13)19(25)26)11-21-9-14(15(10-21)18(23)24)12-4-2-1-3-5-12/h1-7,14-15H,8-11H2,(H,20,22)(H,23,24)(H,25,26)/t14-,15+/m0/s1
• InChIKey: MQKLGZIWJCSIEI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-{[(5-carboxy-2-furyl)methyl]amino}-2-oxoethyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9541857
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6433847
• LogD (pH = 7.4): -5.3187246
• Log P: -2.2352695
• 摩尔折射率: 95.1223 cm^3
• 极化性: 36.469296 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7