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

• ChemBase ID: 478316
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H32N4O/c1-28-21-7-5-19(6-8-21)22-20(13-24-25-22)15-27-12-10-23(17-27)9-2-11-26(16-23)14-18-3-4-18/h5-8,13,18H,2-4,9-12,14-17H2,1H3,(H,24,25)
• InChIKey: QYUJVROBMGMRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1795394
• LogD (pH = 7.4): 0.20976263
• Log P: 3.4225905
• Molar Refractivity: 114.2391 cm^3
• Polarizability: 45.447598 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: 3.79
• LOG S: -2.84
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5