3-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 710064
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: C1(C(=O)O)(CN(Cc2oc(cc2)c2c(C#N)cccc2)CC1)N
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H17N3O3/c18-9-12-3-1-2-4-14(12)15-6-5-13(23-15)10-20-8-7-17(19,11-20)16(21)22/h1-6H,7-8,10-11,19H2,(H,21,22)
• InChIKey: UJDZFCJHOVXVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[5-(2-cyanophenyl)-2-furyl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.29
• LOG S: -4.91
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.1790538
• LogD (pH = 7.4): -1.2083913
• Log P: -1.188896
• 摩尔折射率: 84.3677 cm^3
• 极化性: 33.85854 Å^3
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.7603141
• 质子受体: 5
• 质子供体: 2