(2S,4R)-4-[(adamantan-2-yl)amino]-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 611660
• Molecular Formular: C21H37N3O
• Molecular Mass: 347.53798
• Monoisotopic Mass: 347.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C21H37N3O/c1-12(2)22-21(25)19-10-18(11-24(19)13(3)4)23-20-16-6-14-5-15(8-16)9-17(20)7-14/h12-20,23H,5-11H2,1-4H3,(H,22,25)/t14?,15?,16?,17?,18-,19+,20?/m1/s1
• InChIKey: AOFNWELIARRJRB-BAQDPJJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(adamantan-2-yl)amino]-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(adamantan-2-ylamino)-N,1-diisopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(2-adamantylamino)-N,1-diisopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8444408
• LogD (pH = 7.4): -0.29863897
• Log P: 2.6032095
• Molar Refractivity: 101.6129 cm^3
• Polarizability: 40.75979 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: 3.41
• LOG S: -2.32
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3