(2S,4S)-4-amino-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 565828
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1oc(cc1)c1cc(c(cc1)C)Cl
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1ccc(o1)c1ccc(c(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C17H19ClN2O3/c1-10-2-3-11(6-14(10)18)16-5-4-13(23-16)9-20-8-12(19)7-15(20)17(21)22/h2-6,12,15H,7-9,19H2,1H3,(H,21,22)/t12-,15-/m0/s1
• InChIKey: JRKUZFWZVSWDGM-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[5-(3-chloro-4-methylphenyl)-2-furyl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.3961675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05752622
• LogD (pH = 7.4): 0.22769521
• Log P: 0.22401898
• 摩尔折射率: 88.1976 cm^3
• 极化性: 35.65235 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4