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

• ChemBase编号: 741758
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O5/c1-32-16-6-13(7-17(10-16)33-2)11-29-12-15(9-20(29)22(31)34-3)28-21(30)18-8-14(23(25,26)27)4-5-19(18)24/h4-8,10,15,20H,9,11-12H2,1-3H3,(H,28,30)/t15-,20-/m0/s1
• InChIKey: QUXQGTGDMYIWQE-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3,5-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): 3.5883968
• LogD (pH = 7.4): 3.7389646
• Log P: 3.741266
• 摩尔折射率: 119.5353 cm^3
• 极化性: 45.35621 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: 4.16
• LOG S: -5.73
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5