(2S,4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 429949
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-11-6-12(2)22(20-11)9-13-4-3-5-14(7-13)17(23)21-10-15(19)8-16(21)18(24)25/h3-7,15-16H,8-10,19H2,1-2H3,(H,24,25)/t15-,16-/m0/s1
• InChIKey: NRJKMQVBDFBYBG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 2.9475856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6714851
• LogD (pH = 7.4): -1.6712198
• Log P: -1.668486
• 摩尔折射率: 104.5333 cm^3
• 极化性: 35.3927 Å^3
• 极化表面积: 101.45 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: -0.5
• LOG S: -2.58
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4