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

• ChemBase编号: 672118
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O3/c1-33-24(32)22-13-18(29-23(31)20-11-4-5-12-21(20)25(26,27)28)15-30(22)14-17-9-6-8-16-7-2-3-10-19(16)17/h2-12,18,22H,13-15H2,1H3,(H,29,31)/t18-,22-/m0/s1
• InChIKey: CDKLUMYPZMYLGM-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(naphthalen-1-ylmethyl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(naphthalen-1-ylmethyl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(1-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): 3.5137143
• LogD (pH = 7.4): 4.4028764
• Log P: 4.4420404
• 摩尔折射率: 118.2543 cm^3
• 极化性: 45.652515 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: -5.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5