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

• ChemBase编号: 412131
• 分子式: C24H26ClF3N2O5
• 平均质量: 514.9218496
• 单一同位素质量: 514.14823428
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1OC)C)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C24H26ClF3N2O5/c1-13-20(33-2)8-5-14(21(13)34-3)11-30-12-16(10-19(30)23(32)35-4)29-22(31)17-9-15(24(26,27)28)6-7-18(17)25/h5-9,16,19H,10-12H2,1-4H3,(H,29,31)/t16-,19-/m0/s1
• InChIKey: XLNFIBSFABHSKS-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2,4-dimethoxy-3-methylbenzyl)-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): 4.101504
• LogD (pH = 7.4): 4.2523804
• Log P: 4.2546873
• 摩尔折射率: 124.5765 cm^3
• 极化性: 47.10331 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: 4.66
• LOG S: -5.93
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5