(2S,4S)-4-amino-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 854777
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cn(nc1C)c1ccccc1)CN1[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-11-12(8-19-10-13(17)7-15(19)16(21)22)9-20(18-11)14-5-3-2-4-6-14/h2-6,9,13,15H,7-8,10,17H2,1H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: HGYCHCSRHQGWSQ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-L-proline

理论计算性质

JChem

• 极化性: 33.045647 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.9325636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5232053
• LogD (pH = 7.4): -1.417327
• Log P: -1.371078
• 摩尔折射率: 83.9002 cm^3

Provided by Chembridge

• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.18