7-[(3-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 526316
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC1)CCCn1nccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CCCn1cccn1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-7-2-6-19(16-20)17-25-12-3-8-22(21(25)27)9-15-24(18-22)11-5-14-26-13-4-10-23-26/h2,4,6-7,10,13,16H,3,5,8-9,11-12,14-15,17-18H2,1H3
• InChIKey: LMMMPHYZPKRJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-[3-(pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methoxybenzyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4747767
• LogD (pH = 7.4): -0.7012909
• Log P: 1.9984211
• Molar Refractivity: 121.5346 cm^3
• Polarizability: 42.54052 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -2.62
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6