methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 493692
• 分子式: C27H23ClF4N2O3
• 平均质量: 534.9297328
• 单一同位素质量: 534.13333317
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H23ClF4N2O3/c1-37-26(36)24-13-18(14-34(24)15-21-22(28)7-4-8-23(21)29)33-25(35)20-6-3-2-5-19(20)16-9-11-17(12-10-16)27(30,31)32/h2-12,18,24H,13-15H2,1H3,(H,33,35)/t18-,24-/m0/s1
• InChIKey: UAYDXFGTWZCXSK-UUOWRZLLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-chloro-6-fluorobenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8128786
• LogD (pH = 7.4): 5.8460956
• Log P: 5.8465357
• 摩尔折射率: 131.9615 cm^3
• 极化性: 50.736248 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.11
• LOG S: -7.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6