7-(cyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 455143
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CC3(CN(CC4CC4)CCC3)CC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H30N4O2/c1-29-21-6-3-2-5-18(21)19-13-20(25-24-19)22(28)27-12-10-23(16-27)9-4-11-26(15-23)14-17-7-8-17/h2-3,5-6,13,17H,4,7-12,14-16H2,1H3,(H,24,25)
• InChIKey: JFAPFBGBSXDLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclopropylmethyl)-2-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.927941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70036274
• LogD (pH = 7.4): 0.52827805
• Log P: 1.7555703
• Molar Refractivity: 114.4457 cm^3
• Polarizability: 44.891148 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -5.35
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4