4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 836988
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(C(=O)N2CCC3(OCC3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C18H23N3O3/c22-16-11-14(12-21(16)13-15-3-1-2-7-19-15)17(23)20-8-4-18(5-9-20)6-10-24-18/h1-3,7,14H,4-6,8-13H2
• InChIKey: YWHUGLTUEZYZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9928961
• LogD (pH = 7.4): -0.9754371
• Log P: -0.97520953
• Molar Refractivity: 88.0511 cm^3
• Polarizability: 34.318813 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.78
• LOG S: -0.95
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3