3-amino-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 657150
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-16(2,22)8-7-13-3-5-14(6-4-13)11-19-10-9-17(18,12-19)15(20)21/h3-6,22H,9-12,18H2,1-2H3,(H,20,21)
• InChIKey: SSHDBWPABMVLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.345696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4241564
• LogD (pH = 7.4): -1.2702847
• Log P: -1.2708331
• 摩尔折射率: 82.7463 cm^3
• 极化性: 32.928802 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.54
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5