(1R,5R)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 519750
• Molecular Formular: C16H21ClN4O3
• Molecular Mass: 352.81594
• Monoisotopic Mass: 352.13021823
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c(c1)Cl)N(C)C
• InChI: InChI=1S/C16H21ClN4O3/c1-19(2)16(24)20-7-10-3-4-12(9-20)21(8-10)15(23)11-5-13(17)14(22)18-6-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,22)/t10-,12+/m0/s1
• InChIKey: UAXBXILQIGHPDM-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48905432
• LogD (pH = 7.4): -0.49446705
• Log P: -0.4889824
• Molar Refractivity: 91.0642 cm^3
• Polarizability: 34.24739 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.72
• LOG S: -2.47
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 1