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

• ChemBase ID: 390376
• Molecular Formular: C24H37F3N4O
• Molecular Mass: 454.5719896
• Monoisotopic Mass: 454.29194648
• SMILES: N1([C@H](C(=O)NC(C)C)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(C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H37F3N4O/c1-4-10-30-11-8-21(9-12-30)31-16-20(14-22(31)23(32)29-17(2)3)28-15-18-6-5-7-19(13-18)24(25,26)27/h5-7,13,17,20-22,28H,4,8-12,14-16H2,1-3H3,(H,29,32)/t20-,22-/m0/s1
• InChIKey: FVCWPDVFAMENRZ-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-isopropyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-isopropyl-1-(1-propyl-4-piperidinyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.322783
• LogD (pH = 7.4): -0.684659
• Log P: 3.162482
• Molar Refractivity: 122.3053 cm^3
• Polarizability: 46.908012 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -3.67
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5