(1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 373708
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H23N3O2/c1-11-9-14(21-2)5-6-15(11)18-16(20)19-12-3-4-13(19)10-17-8-7-12/h5-6,9,12-13,17H,3-4,7-8,10H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: SNBZVIBMOKFOAF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1900625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1963782
• LogD (pH = 7.4): 0.40178975
• Log P: 1.7298759
• Molar Refractivity: 83.3977 cm^3
• Polarizability: 31.743664 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.19
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2