methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 316871
• 分子式: C23H24ClF3N2O4
• 平均质量: 484.8958696
• 单一同位素质量: 484.1376696
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O4/c1-3-33-20-7-5-4-6-14(20)12-29-13-16(11-19(29)22(31)32-2)28-21(30)17-10-15(23(25,26)27)8-9-18(17)24/h4-10,16,19H,3,11-13H2,1-2H3,(H,28,30)/t16-,19-/m0/s1
• InChIKey: YDMQENTZPBAWEY-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2-ethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.342024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.062992
• LogD (pH = 7.4): 4.2527003
• Log P: 4.2557454
• 摩尔折射率: 117.8207 cm^3
• 极化性: 44.614307 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5