(1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 547081
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-8-20-12-5-4-11(15(20)22)9-19(10-12)16(23)13-6-7-14(21)18(2)17-13/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: WKQHYTFFIQIXFC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-methyl-6-oxopyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16378176
• LogD (pH = 7.4): 0.16378221
• Log P: 0.16378221
• Molar Refractivity: 85.5619 cm^3
• Polarizability: 32.187393 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.07
• LOG S: -1.92
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3