(2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 339059
• Molecular Formular: C24H40N4O
• Molecular Mass: 400.6006
• Monoisotopic Mass: 400.32021192
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCC1CCCCC1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCC1CCCCC1)CC
• InChI: InChI=1S/C24H40N4O/c1-4-27(5-2)22-13-11-20(12-14-22)17-28-18-21(15-23(28)24(29)25-3)26-16-19-9-7-6-8-10-19/h11-14,19,21,23,26H,4-10,15-18H2,1-3H3,(H,25,29)/t21-,23-/m0/s1
• InChIKey: AHNNNKRXHGTGIJ-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclohexylmethyl)amino]-1-[4-(diethylamino)benzyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.724784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15111415
• LogD (pH = 7.4): 0.82048106
• Log P: 3.541057
• Molar Refractivity: 122.1113 cm^3
• Polarizability: 47.437046 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: 3
• H Donor: 2
• Log P: 4.69
• LOG S: -3.48
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6