1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase ID: 593805
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1([nH]nc(c1)CN1CCC2(c3c(NC2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC2(CC1)CNc1c2cccc1)(C)C
• InChI: InChI=1S/C20H28N4/c1-19(2,3)18-12-15(22-23-18)13-24-10-8-20(9-11-24)14-21-17-7-5-4-6-16(17)20/h4-7,12,21H,8-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: RVZWLLJKUWNAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC Traditional name: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• Synonyms: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61604327
• LogD (pH = 7.4): 2.400022
• Log P: 3.0471761
• Molar Refractivity: 101.2772 cm^3
• Polarizability: 38.052193 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.81
• LOG S: -2.96
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3