7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 526924
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-19(12-22-23-16)20(26)25-10-8-21(15-25)7-4-9-24(14-21)13-17-5-3-6-18(11-17)27-2/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H,22,23)
• InChIKey: VNFDGUFVMQYKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.047303
• LogD (pH = 7.4): 0.7054991
• Log P: 1.8213766
• Molar Refractivity: 107.0661 cm^3
• Polarizability: 40.488728 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.7
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3