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

• ChemBase编号: 817787
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: n1(nc(cc1C)C)Cc1cc(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)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H36N4O3/c1-18-12-19(2)30(28-18)16-21-10-7-11-22(13-21)25(31)27-23-14-24(26(32)33-3)29(17-23)15-20-8-5-4-6-9-20/h7,10-13,20,23-24H,4-6,8-9,14-17H2,1-3H3,(H,27,31)/t23-,24-/m0/s1
• InChIKey: IADWUTMSMCIJFU-ZEQRLZLVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.997346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8666581
• LogD (pH = 7.4): 3.280532
• Log P: 3.4477901
• 摩尔折射率: 140.22 cm^3
• 极化性: 49.62185 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: 4.05
• LOG S: -6.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7