3-amino-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 355442
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C1(C(=O)O)(CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-24-14-3-2-12(6-13(14)8-21-11-18-10-19-21)7-20-5-4-16(17,9-20)15(22)23/h2-3,6,10-11H,4-5,7-9,17H2,1H3,(H,22,23)
• InChIKey: OSNHYTAJECQDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1518337
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4149177
• LogD (pH = 7.4): -2.2980633
• Log P: -2.2965305
• 摩尔折射率: 100.3948 cm^3
• 极化性: 34.043324 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.56
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6