(1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 530131
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H23N3O2/c24-20-11-17-6-7-18(12-22-20)23(17)13-15-4-8-19(9-5-15)25-14-16-3-1-2-10-21-16/h1-5,8-10,17-18H,6-7,11-14H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: NLJMQCMKLPZYPA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[4-(pyridin-2-ylmethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3468827
• LogD (pH = 7.4): 0.28104696
• Log P: 1.83078
• Molar Refractivity: 95.4127 cm^3
• Polarizability: 37.54341 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -1.92
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5