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

• ChemBase编号: 314665
• 分子式: C32H34F3N3O3
• 平均质量: 565.6258696
• 单一同位素质量: 565.25522662
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)Cc1ccccc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C32H34F3N3O3/c1-41-31(40)29-19-25(21-38(29)26-15-17-37(18-16-26)20-22-7-3-2-4-8-22)36-30(39)28-10-6-5-9-27(28)23-11-13-24(14-12-23)32(33,34)35/h2-14,25-26,29H,15-21H2,1H3,(H,36,39)/t25-,29-/m0/s1
• InChIKey: MNNXTUKHARLIGL-SVEHJYQDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7334491
• LogD (pH = 7.4): 3.4186842
• Log P: 5.1265955
• 摩尔折射率: 152.3914 cm^3
• 极化性: 59.065617 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: 5.27
• LOG S: -6.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7