methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 613841
• 分子式: C23H22ClFN4O3
• 平均质量: 456.8971832
• 单一同位素质量: 456.13644648
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(n3nccc3)cc2)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H22ClFN4O3/c1-32-23(31)21-12-16(13-28(21)14-18-19(24)4-2-5-20(18)25)27-22(30)15-6-8-17(9-7-15)29-11-3-10-26-29/h2-11,16,21H,12-14H2,1H3,(H,27,30)/t16-,21+/m1/s1
• InChIKey: ICQTYNJGEPKSSS-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-chloro-6-fluorobenzyl)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3788831
• LogD (pH = 7.4): 3.4069111
• Log P: 3.4072804
• 摩尔折射率: 119.2133 cm^3
• 极化性: 45.85951 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: 4.4
• LOG S: -5.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6