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

• ChemBase编号: 724625
• 分子式: C24H37F3N4O
• 平均质量: 454.5719896
• 单一同位素质量: 454.29194648
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H37F3N4O/c1-4-11-30-12-9-21(10-13-30)31-16-20(14-22(31)23(32)29-17(2)3)28-15-18-5-7-19(8-6-18)24(25,26)27/h5-8,17,20-22,28H,4,9-16H2,1-3H3,(H,29,32)/t20-,22-/m0/s1
• InChIKey: ICNKGIGUCKVERK-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.556773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.334551
• LogD (pH = 7.4): -0.72128093
• Log P: 3.162482
• 摩尔折射率: 122.3053 cm^3
• 极化性: 46.908012 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.67
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5