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

• ChemBase ID: 849167
• Molecular Formular: C25H36ClN3O2
• Molecular Mass: 446.02524
• Monoisotopic Mass: 445.24960509
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H36ClN3O2/c1-31-7-6-27-25(30)23-13-21(15-29(23)14-18-4-2-3-5-22(18)26)28-24-19-9-16-8-17(11-19)12-20(24)10-16/h2-5,16-17,19-21,23-24,28H,6-15H2,1H3,(H,27,30)/t16?,17?,19?,20?,21-,23-,24?/m0/s1
• InChIKey: MJJMIOMJFHRERP-ZJIFGNEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08947034
• LogD (pH = 7.4): 0.43973452
• Log P: 3.3379858
• Molar Refractivity: 123.739 cm^3
• Polarizability: 49.22002 Å^3
• Polar Surface Area: 53.6 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: 4.48
• LOG S: -3.41
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7