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

• ChemBase编号: 709758
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)CC2CCCCC2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H34N4O3/c1-17-12-18(2)29(27-17)22-11-7-10-20(13-22)24(30)26-21-14-23(25(31)32-3)28(16-21)15-19-8-5-4-6-9-19/h7,10-13,19,21,23H,4-6,8-9,14-16H2,1-3H3,(H,26,30)/t21-,23+/m1/s1
• InChIKey: WLNVMBIBSKXWSV-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7926891
• LogD (pH = 7.4): 3.2110498
• Log P: 3.3812754
• 摩尔折射率: 125.0657 cm^3
• 极化性: 48.536007 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: 4.94
• LOG S: -6.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6