(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 794919
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)CC1CCC1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O/c1-14-4-2-7-17(20-14)12-21-11-16-8-9-18(13-21)22(19(16)23)10-15-5-3-6-15/h2,4,7,15-16,18H,3,5-6,8-13H2,1H3/t16-,18+/m0/s1
• InChIKey: HOWZGHATMGSEJS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42919365
• LogD (pH = 7.4): 1.760071
• Log P: 1.892628
• Molar Refractivity: 90.6008 cm^3
• Polarizability: 35.6819 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -1.89
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4