methyl 4-({8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 645369
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-28-21(27)20-19(13-23-24-20)15-26-12-6-10-22(17-26)9-5-11-25(16-22)14-18-7-3-2-4-8-18/h2-4,7-8,13H,5-6,9-12,14-17H2,1H3,(H,23,24)
• InChIKey: DJSVTXWPDWCJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-({8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.112037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94746894
• LogD (pH = 7.4): 0.9642506
• Log P: 2.6794038
• Molar Refractivity: 111.9366 cm^3
• Polarizability: 43.012955 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.01
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6