(2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 408975
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O/c1-23-22(26)21-14-19(24-18-10-4-2-3-5-11-18)15-25(21)20-12-16-8-6-7-9-17(16)13-20/h6-9,18-21,24H,2-5,10-15H2,1H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: YXIBIUSCQWDUPJ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.023863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3153078
• LogD (pH = 7.4): 0.4628216
• Log P: 3.23727
• Molar Refractivity: 105.7905 cm^3
• Polarizability: 41.727715 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -2.9
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4