(1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 404116
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)7-8-23-17-6-5-16(19(23)24)11-22(12-17)20(25)18-10-21-15(4)9-14(18)3/h7,9-10,16-17H,5-6,8,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: PARBAQNEBVIDAB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(4,6-dimethyl-3-pyridinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5932728
• LogD (pH = 7.4): 1.8135068
• Log P: 1.8172733
• Molar Refractivity: 99.0685 cm^3
• Polarizability: 37.401764 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.26
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3