2-(3-methoxypropyl)-9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 474157
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2c[nH]nc2c2ccccc2)CCC1=O
• InChI: InChI=1S/C23H32N4O2/c1-29-15-5-12-27-18-23(9-8-21(27)28)10-13-26(14-11-23)17-20-16-24-25-22(20)19-6-3-2-4-7-19/h2-4,6-7,16H,5,8-15,17-18H2,1H3,(H,24,25)
• InChIKey: HRTBSWKXJVQUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0548548
• LogD (pH = 7.4): 0.5354753
• Log P: 2.1494298
• Molar Refractivity: 116.1233 cm^3
• Polarizability: 45.84456 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.95
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7