(1S,6R)-9-(1,6-naphthyridin-5-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 543809
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)c2c(nccc2)ccn1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nccc2c1cccn2
• InChI: InChI=1S/C15H16N4O/c20-14-8-10-3-4-11(9-18-14)19(10)15-12-2-1-6-16-13(12)5-7-17-15/h1-2,5-7,10-11H,3-4,8-9H2,(H,18,20)/t10-,11+/m1/s1
• InChIKey: NGPFUZITQJTVND-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.165639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0815644
• LogD (pH = 7.4): 1.1010115
• Log P: 1.1012655
• Molar Refractivity: 74.9798 cm^3
• Polarizability: 29.821774 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.18