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

• ChemBase编号: 745676
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O5/c1-31-18-8-14(9-19(11-18)32-2)12-28-13-17(10-20(28)22(30)33-3)27-21(29)15-4-6-16(7-5-15)23(24,25)26/h4-9,11,17,20H,10,12-13H2,1-3H3,(H,27,29)/t17-,20+/m1/s1
• InChIKey: PBSDWORWSAFRDB-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3,5-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): 2.952459
• LogD (pH = 7.4): 3.1343312
• Log P: 3.1372213
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.385284 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: 4.22
• LOG S: -5.2
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5