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

• ChemBase ID: 765826
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)c1ncc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-17-10-14-5-6-15(12-20-17)22(14)16-7-4-13(11-19-16)18(24)21-8-2-1-3-9-21/h4,7,11,14-15H,1-3,5-6,8-10,12H2,(H,20,23)/t14-,15+/m1/s1
• InChIKey: CFXXAJQRJWPWAM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7361765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0189437
• LogD (pH = 7.4): 1.0909632
• Log P: 1.0919695
• Molar Refractivity: 92.0723 cm^3
• Polarizability: 34.544643 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2