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

• ChemBase编号: 373075
• 分子式: C25H23F3N2O3
• 平均质量: 456.4569296
• 单一同位素质量: 456.16607727
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O3/c1-33-24(32)22-13-19(29-23(31)20-8-4-5-9-21(20)25(26,27)28)15-30(22)14-16-10-11-17-6-2-3-7-18(17)12-16/h2-12,19,22H,13-15H2,1H3,(H,29,31)/t19-,22+/m1/s1
• InChIKey: MLLZSYDJKKHHLX-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2561245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8300989
• LogD (pH = 7.4): 4.42544
• Log P: 4.4420404
• 摩尔折射率: 118.2543 cm^3
• 极化性: 45.6518 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5