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

• ChemBase ID: 398806
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccn1
• InChI: InChI=1S/C13H17N3O/c17-13-7-11-4-5-12(8-15-13)16(11)9-10-3-1-2-6-14-10/h1-3,6,11-12H,4-5,7-9H2,(H,15,17)/t11-,12+/m1/s1
• InChIKey: KXCXBKSQSVFLFZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(pyridin-2-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(pyridin-2-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(pyridin-2-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1571279
• LogD (pH = 7.4): -0.3994049
• Log P: 0.2639782
• Molar Refractivity: 64.3369 cm^3
• Polarizability: 25.43523 Å^3
• Polar Surface Area: 45.23 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: 0.14
• LOG S: -1.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2