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

• ChemBase编号: 373672
• 分子式: C16H22N2O6
• 平均质量: 338.35568
• 单一同位素质量: 338.14778643
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)CC(=O)NCc1oc(C(=O)O)cc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C16H22N2O6/c1-2-3-10-7-18(8-12(10)15(20)21)9-14(19)17-6-11-4-5-13(24-11)16(22)23/h4-5,10,12H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t10-,12-/m1/s1
• InChIKey: BLJAJSKEWSRVNE-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9589043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8571534
• LogD (pH = 7.4): -5.4971423
• Log P: -2.4870365
• 摩尔折射率: 84.2293 cm^3
• 极化性: 32.4561 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 8