(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 465463
• 分子式: C30H36F3N5O
• 平均质量: 539.6349496
• 单一同位素质量: 539.28719546
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C30H36F3N5O/c1-3-37(4-2)27-12-10-22(11-13-27)20-38-21-26(35-18-23-7-5-9-25(15-23)30(31,32)33)16-28(38)29(39)36-19-24-8-6-14-34-17-24/h5-15,17,26,28,35H,3-4,16,18-21H2,1-2H3,(H,36,39)/t26-,28-/m0/s1
• InChIKey: KOLRWCCKYPBPEW-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-N-(3-pyridinylmethyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.2109585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9153503
• LogD (pH = 7.4): 2.8294022
• Log P: 4.5358963
• 摩尔折射率: 149.4083 cm^3
• 极化性: 56.296238 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.23
• LOG S: -5.89
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8