1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 549524
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-25-15-20(14-24-25)7-8-22(28)27-12-10-23(18-27)9-4-11-26(17-23)16-19-5-3-6-21(13-19)29-2/h3,5-6,13-15H,4,7-12,16-18H2,1-2H3
• InChIKey: BSIFLRKZGYZVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: 7-(3-methoxybenzyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6797102
• LogD (pH = 7.4): 1.061707
• Log P: 2.2384164
• Molar Refractivity: 126.343 cm^3
• Polarizability: 44.380215 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -3.08
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5