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

• ChemBase ID: 482035
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H33N3O/c1-24-23(27)21-12-20(14-26(21)13-15-5-3-2-4-6-15)25-22-18-8-16-7-17(10-18)11-19(22)9-16/h2-6,16-22,25H,7-14H2,1H3,(H,24,27)/t16?,17?,18?,19?,20-,21+,22?/m1/s1
• InChIKey: FNRYWLKEXOSFDH-XWNPLTJSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.82995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54286313
• LogD (pH = 7.4): -0.11849594
• Log P: 2.7809167
• Molar Refractivity: 107.8907 cm^3
• Polarizability: 42.994797 Å^3
• Polar Surface Area: 44.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -2.23
• Polar Surface Area: 44.37 Å^2