(2S,4S)-4-[(adamantan-2-yl)amino]-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 554863
• Molecular Formular: C25H36ClN3O
• Molecular Mass: 430.02584
• Monoisotopic Mass: 429.25469047
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C25H36ClN3O/c1-15(2)27-25(30)23-12-22(14-29(23)13-16-4-3-5-21(26)11-16)28-24-19-7-17-6-18(9-19)10-20(24)8-17/h3-5,11,15,17-20,22-24,28H,6-10,12-14H2,1-2H3,(H,27,30)/t17?,18?,19?,20?,22-,23-,24?/m0/s1
• InChIKey: ZHWCMNJYDFIEKS-ZGECXOHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(adamantan-2-yl)amino]-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(adamantan-2-ylamino)-1-[(3-chlorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(2-adamantylamino)-1-(3-chlorobenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9009576
• LogD (pH = 7.4): 1.259966
• Log P: 4.1583443
• Molar Refractivity: 121.8629 cm^3
• Polarizability: 48.524593 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.02
• LOG S: -3.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5