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

• ChemBase编号: 595660
• 分子式: C23H25F3N2O5
• 平均质量: 466.4502096
• 单一同位素质量: 466.17155657
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O5/c1-31-19-6-4-5-15(20(19)32-2)12-28-13-17(11-18(28)22(30)33-3)27-21(29)14-7-9-16(10-8-14)23(24,25)26/h4-10,17-18H,11-13H2,1-3H3,(H,27,29)/t17-,18+/m1/s1
• InChIKey: GVVDRGFOITZATN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9891748
• LogD (pH = 7.4): 3.1350057
• Log P: 3.1372213
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.386883 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.83
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5