(2S,4S)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 518960
• 分子式: C24H37F3N4O2
• 平均质量: 470.5713896
• 单一同位素质量: 470.2868611
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCC)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H37F3N4O2/c1-3-11-30-12-8-20(9-13-30)31-17-19(15-22(31)23(32)28-10-14-33-2)29-16-18-6-4-5-7-21(18)24(25,26)27/h4-7,19-20,22,29H,3,8-17H2,1-2H3,(H,28,32)/t19-,22-/m0/s1
• InChIKey: XKOBJGQOXQRYAT-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.09982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.125408
• LogD (pH = 7.4): -1.4579401
• Log P: 2.3421235
• 摩尔折射率: 124.1814 cm^3
• 极化性: 47.635914 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.35
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7