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

• ChemBase编号: 849798
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(nc(c(c1C)CC(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C26H29FN4O3/c1-17-23(18(2)31(29-17)22-10-5-4-6-11-22)14-25(32)28-21-13-24(26(33)34-3)30(16-21)15-19-8-7-9-20(27)12-19/h4-12,21,24H,13-16H2,1-3H3,(H,28,32)/t21-,24+/m1/s1
• InChIKey: ISJBHOGIJVRCDQ-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamido]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]amino}-1-(3-fluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.860978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8937504
• LogD (pH = 7.4): 3.110735
• Log P: 3.1143327
• 摩尔折射率: 128.2011 cm^3
• 极化性: 49.521133 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: 3.6
• LOG S: -5.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7