methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 669414
• 分子式: C27H32F3N3O3
• 平均质量: 503.5564896
• 单一同位素质量: 503.23957656
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O3/c1-36-26(35)24-16-22(31-25(34)15-20-8-5-9-21(14-20)27(28,29)30)18-33(24)23-10-12-32(13-11-23)17-19-6-3-2-4-7-19/h2-9,14,22-24H,10-13,15-18H2,1H3,(H,31,34)/t22-,24+/m1/s1
• InChIKey: HLGPDGVDKISWAY-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(1-benzyl-4-piperidinyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.06558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056524202
• LogD (pH = 7.4): 1.7512021
• Log P: 3.4595354
• 摩尔折射率: 131.3066 cm^3
• 极化性: 50.256836 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7