1-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 707534
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCn1ccccc1=O
• InChI: InChI=1S/C16H20N2O3/c19-15-3-1-2-7-17(15)8-6-16(20)18-9-11-12(10-18)14-5-4-13(11)21-14/h1-3,7,11-14H,4-6,8-10H2/t11-,12+,13+,14-
• InChIKey: GPNOLEMUWBQDKH-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37152216
• LogD (pH = 7.4): -0.37152195
• Log P: -0.37152195
• Molar Refractivity: 78.8569 cm^3
• Polarizability: 29.937727 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.43
• LOG S: -2.25
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3