(1S,6R)-9-(5-butylpyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 479046
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)c2ncc(cc2)CCCC)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H23N3O2/c1-2-3-4-12-5-8-15(18-10-12)17(22)20-13-6-7-14(20)11-19-16(21)9-13/h5,8,10,13-14H,2-4,6-7,9,11H2,1H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: YDTBUFQNXMQLDJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(5-butylpyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(5-butylpyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(5-butylpyridin-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7720441
• LogD (pH = 7.4): 1.7720791
• Log P: 1.7720797
• Molar Refractivity: 83.6604 cm^3
• Polarizability: 32.209244 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.68
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4