3-methyl-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase ID: 365928
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-22-11-18(27-17(22)26)6-4-8-24(12-18)16(25)20-15-9-14(21-23(15)2)13-5-3-7-19-10-13/h3,5,7,9-10H,4,6,8,11-12H2,1-2H3,(H,20,25)
• InChIKey: QMIOGTRJHZOTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• Synonyms: 3-methyl-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72170466
• LogD (pH = 7.4): 0.739719
• Log P: 0.7399554
• Molar Refractivity: 109.2008 cm^3
• Polarizability: 38.331657 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.4
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2