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

• ChemBase编号: 511043
• 分子式: C27H29F3N4O3
• 平均质量: 514.5393696
• 单一同位素质量: 514.21917547
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccc(C(F)(F)F)cc2)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H29F3N4O3/c1-17-12-18(2)34(32-17)15-20-4-8-21(9-5-20)25(35)31-23-13-24(26(36)37-3)33(16-23)14-19-6-10-22(11-7-19)27(28,29)30/h4-12,23-24H,13-16H2,1-3H3,(H,31,35)/t23-,24+/m1/s1
• InChIKey: HGNIRXFNEDHAGI-RPWUZVMVSA-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-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-[4-(trifluoromethyl)benzyl]-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): 3.5556874
• LogD (pH = 7.4): 3.928286
• Log P: 3.9358284
• 摩尔折射率: 145.0613 cm^3
• 极化性: 49.93424 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.47
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7