7-(2-methoxyethyl)-2-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 842841
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-26-13-12-24-10-5-8-21(16-24)9-11-25(17-21)15-19-14-22-23-20(19)18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-17H2,1H3,(H,22,23)
• InChIKey: BQXWUAMQJPXAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-2-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-methoxyethyl)-2-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-methoxyethyl)-2-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5913305
• LogD (pH = 7.4): 0.10641152
• Log P: 2.7527092
• Molar Refractivity: 106.8774 cm^3
• Polarizability: 42.513584 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -1.9
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5