methyl (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-chloro-5-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 398018
• 分子式: C22H20ClF3N2O5
• 平均质量: 484.8528096
• 单一同位素质量: 484.10128409
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCO2)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N2O5/c1-31-21(30)17-8-14(10-28(17)9-12-2-5-18-19(6-12)33-11-32-18)27-20(29)15-7-13(22(24,25)26)3-4-16(15)23/h2-7,14,17H,8-11H2,1H3,(H,27,29)/t14-,17+/m1/s1
• InChIKey: RTLVVKMZBGOMFD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-chloro-5-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-chloro-5-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-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): 3.5361116
• LogD (pH = 7.4): 3.6777017
• Log P: 3.679842
• 摩尔折射率: 112.3758 cm^3
• 极化性: 42.842323 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5