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

• ChemBase编号: 534056
• 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)Cc2cc(ccc2)C)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-18-6-5-7-22(12-18)15-30-17-24(14-25(30)27(33)34-4)28-26(32)23-10-8-21(9-11-23)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: PQMCWWHLFZOWAO-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-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-(3-methylbenzyl)-L-prolinate

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.46

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.132362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.930034
• LogD (pH = 7.4): 3.5534008
• Log P: 3.5714014
• 摩尔折射率: 144.1288 cm^3
• 极化性: 50.654297 Å^3
• 极化表面积: 76.46 Å^2