methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 321188
• 分子式: C23H24ClF3N2O5
• 平均质量: 500.8952696
• 单一同位素质量: 500.13258422
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1OC)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O5/c1-32-19-6-4-5-13(20(19)33-2)11-29-12-15(10-18(29)22(31)34-3)28-21(30)16-9-14(23(25,26)27)7-8-17(16)24/h4-9,15,18H,10-12H2,1-3H3,(H,28,30)/t15-,18-/m0/s1
• InChIKey: QBIOGIMIFLOBAX-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2,3-dimethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.342024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.61972
• LogD (pH = 7.4): 3.7395031
• Log P: 3.741266
• 摩尔折射率: 119.5353 cm^3
• 极化性: 45.35779 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.37
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5