methyl (2S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 824712
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H26N4O3/c1-17-5-3-6-18(13-17)15-27-16-20(14-22(27)24(30)31-2)26-23(29)19-7-9-21(10-8-19)28-12-4-11-25-28/h3-13,20,22H,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: CTLWNLDTKHEMPT-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(3-methylbenzyl)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5214324
• LogD (pH = 7.4): 3.1552486
• Log P: 3.1739552
• 摩尔折射率: 119.2333 cm^3
• 极化性: 46.046375 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6