2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 359339
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCOCC2)CC1)C(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(C(Nc1ccc(cc1)C)(C)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-14-4-6-16(7-5-14)23-20(2,3)19(24)22-18-9-8-17(18)21-15-10-12-25-13-11-15/h4-7,15,17-18,21,23H,8-13H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: SMIBITBOWVCEGV-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]propanamide
• Synonyms: 2-methyl-N~2~-(4-methylphenyl)-N~1~-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2139322
• LogD (pH = 7.4): -0.23098256
• Log P: 1.9778066
• Molar Refractivity: 101.385 cm^3
• Polarizability: 39.14226 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.0
• LOG S: -2.57
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6