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

• ChemBase编号: 556799
• 分子式: C26H28F2N4O3
• 平均质量: 482.5223264
• 单一同位素质量: 482.21294722
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1F)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H28F2N4O3/c1-16-10-17(2)32(30-16)13-18-4-6-19(7-5-18)25(33)29-22-12-24(26(34)35-3)31(15-22)14-20-11-21(27)8-9-23(20)28/h4-11,22,24H,12-15H2,1-3H3,(H,29,33)/t22-,24+/m1/s1
• InChIKey: AWYVHEKWKAWCIC-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,5-difluorobenzyl)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-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): 3.3041105
• LogD (pH = 7.4): 3.3428698
• Log P: 3.3433838
• 摩尔折射率: 139.5204 cm^3
• 极化性: 48.276077 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: 3.43
• LOG S: -6.67
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7