1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 451050
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1c(C(=O)NCC2OC3(CCN(CC=C(C)C)CC3)CC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)7-11-24-12-9-20(10-13-24)8-6-16(27-20)14-21-19(26)17-4-5-18(25)23(3)22-17/h4-5,7,16H,6,8-14H2,1-3H3,(H,21,26)
• InChIKey: PBAJUFXJXDZRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxopyridazine-3-carboxamide
• Synonyms: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1438763
• LogD (pH = 7.4): -0.52979904
• Log P: 1.033516
• Molar Refractivity: 106.5615 cm^3
• Polarizability: 40.272068 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.09
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5