methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 338747
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccc(cc2)C)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-18-5-7-21(8-6-18)15-30-17-24(14-25(30)27(33)34-4)28-26(32)23-11-9-22(10-12-23)16-31-20(3)13-19(2)29-31/h5-13,24-25H,14-17H2,1-4H3,(H,28,32)/t24-,25+/m1/s1
• InChIKey: OELFIJULUUELOJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-(4-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.132362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0081813
• LogD (pH = 7.4): 3.5571833
• Log P: 3.5714014
• 摩尔折射率: 144.1288 cm^3
• 极化性: 50.654263 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7