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

• ChemBase ID: 430015
• Molecular Formular: C23H37FN4O
• Molecular Mass: 404.5644832
• Monoisotopic Mass: 404.29514004
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1ccc(F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H37FN4O/c1-4-11-27-12-9-21(10-13-27)28-16-20(14-22(28)23(29)26-17(2)3)25-15-18-5-7-19(24)8-6-18/h5-8,17,20-22,25H,4,9-16H2,1-3H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: XWCZFAZQUIEQNG-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.050972
• LogD (pH = 7.4): -1.3981065
• Log P: 2.4273355
• Molar Refractivity: 116.548 cm^3
• Polarizability: 45.611935 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -2.58
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5