(2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 524664
• 分子式: C22H33F3N4O
• 平均质量: 426.5188296
• 单一同位素质量: 426.26064636
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H33F3N4O/c1-3-9-28-10-7-19(8-11-28)29-15-18(13-20(29)21(30)26-2)27-14-16-5-4-6-17(12-16)22(23,24)25/h4-6,12,18-20,27H,3,7-11,13-15H2,1-2H3,(H,26,30)/t18-,20+/m1/s1
• InChIKey: PXYPRWLLCUQTBS-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-(1-propyl-4-piperidinyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.866836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0955133
• LogD (pH = 7.4): -1.4580121
• Log P: 2.3890991
• 摩尔折射率: 113.1379 cm^3
• 极化性: 43.24419 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -2.62
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5