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

• ChemBase ID: 594881
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-12(2)7-8-21-15-5-3-13(17(21)22)10-20(11-15)16-6-4-14(18)9-19-16/h4,6-7,9,13,15H,3,5,8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WBVGPCMUEYFEFD-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -4.38

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1486483
• LogD (pH = 7.4): 3.1806111
• Log P: 3.1810353
• Molar Refractivity: 90.1109 cm^3
• Polarizability: 34.0518 Å^3
• Polar Surface Area: 36.44 Å^2