(1S,6R)-9-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 320917
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O3/c22-17-10-14-3-4-15(11-19-17)21(14)18(23)13-5-7-20(8-6-13)12-16-2-1-9-24-16/h1-2,9,13-15H,3-8,10-12H2,(H,19,22)/t14-,15+/m1/s1
• InChIKey: AJAQMYJOVYYDCE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4952447
• LogD (pH = 7.4): -0.7214684
• Log P: 0.17394555
• Molar Refractivity: 89.4044 cm^3
• Polarizability: 34.756424 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.89
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3