N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 393610
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCNC(=O)c1cccnc1)COCC2
• InChI: InChI=1S/C16H21N3O3/c20-14-3-4-16(5-9-22-12-16)11-19(14)8-7-18-15(21)13-2-1-6-17-10-13/h1-2,6,10H,3-5,7-9,11-12H2,(H,18,21)
• InChIKey: ZCWVLALYGVFUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-(8-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62630516
• LogD (pH = 7.4): -0.62126845
• Log P: -0.6212036
• Molar Refractivity: 81.3268 cm^3
• Polarizability: 31.162247 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.77
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4