2-(3-methoxypropyl)-9-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 335111
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cc(nn2C)C(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O3/c1-16(2)17-14-18(23(3)22-17)20(27)24-11-8-21(9-12-24)7-6-19(26)25(15-21)10-5-13-28-4/h14,16H,5-13,15H2,1-4H3
• InChIKey: YQOFNRCOSJEREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.891445
• LogD (pH = 7.4): 0.89151835
• Log P: 0.8915193
• Molar Refractivity: 120.5746 cm^3
• Polarizability: 41.592777 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.05
• LOG S: -3.31
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6