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

• ChemBase编号: 638155
• 分子式: C25H26F2N4O3
• 平均质量: 468.4957464
• 单一同位素质量: 468.19729715
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(c(cc2)F)F)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H26F2N4O3/c1-15-9-16(2)31(29-15)20-6-4-5-18(11-20)24(32)28-19-12-23(25(33)34-3)30(14-19)13-17-7-8-21(26)22(27)10-17/h4-11,19,23H,12-14H2,1-3H3,(H,28,32)/t19-,23+/m1/s1
• InChIKey: PMDWDEQHPPITKN-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2196667
• LogD (pH = 7.4): 3.2761023
• Log P: 3.2768693
• 摩尔折射率: 124.3661 cm^3
• 极化性: 47.171062 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: 4.25
• LOG S: -6.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6