N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide

• ChemBase ID: 433684
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(C)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C16H25N3O/c1-11-4-7-13(8-5-11)19-16(2,3)15(20)18-14-9-6-12(17)10-14/h4-5,7-8,12,14,19H,6,9-10,17H2,1-3H3,(H,18,20)/t12-,14-/m1/s1
• InChIKey: XAUXEDFNCINLGO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• Synonyms: N~1~-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-N~2~-(4-methylphenyl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.813139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3755646
• LogD (pH = 7.4): -0.82565194
• Log P: 1.6439998
• Molar Refractivity: 83.0003 cm^3
• Polarizability: 31.816525 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 0.99
• LOG S: -2.05
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4