(2S,4S)-4-[(adamantan-2-yl)amino]-1-[(2-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 656095
• Molecular Formular: C23H32ClN3O
• Molecular Mass: 401.97268
• Monoisotopic Mass: 401.22339034
• SMILES: N1([C@H](C(=O)NC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H32ClN3O/c1-25-23(28)21-11-19(13-27(21)12-16-4-2-3-5-20(16)24)26-22-17-7-14-6-15(9-17)10-18(22)8-14/h2-5,14-15,17-19,21-22,26H,6-13H2,1H3,(H,25,28)/t14?,15?,17?,18?,19-,21-,22?/m0/s1
• InChIKey: XWLCQXNPPOPWAX-ZIDZOPPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(adamantan-2-yl)amino]-1-[(2-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(adamantan-2-ylamino)-1-[(2-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(2-adamantylamino)-1-(2-chlorobenzyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1353743
• LogD (pH = 7.4): 0.48669437
• Log P: 3.3849614
• Molar Refractivity: 112.6955 cm^3
• Polarizability: 44.84373 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.19
• LOG S: -3.02
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5