1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 601422
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(22)20-9-13-4-6-15(11-20)21(10-13)17(23)14-5-7-16(18-8-14)19(2)3/h5,7-8,13,15H,4,6,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: SHFCNVNSNZIERZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 5-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N,N-dimethylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29998183
• LogD (pH = 7.4): 0.39873877
• Log P: 0.40016726
• Molar Refractivity: 89.6577 cm^3
• Polarizability: 33.429653 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.36
• LOG S: -1.81
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2