7-(2,2-dimethylpropyl)-2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 637823
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-22(2,3)16-25-12-5-9-23(17-25)10-14-26(18-23)21(28)19-7-4-8-20(15-19)27-13-6-11-24-27/h4,6-8,11,13,15H,5,9-10,12,14,16-18H2,1-3H3
• InChIKey: JDCSLBBHPAXHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,2-dimethylpropyl)-2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2,2-dimethylpropyl)-2-[3-(pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,2-dimethylpropyl)-2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.123462215
• LogD (pH = 7.4): 1.3465273
• Log P: 3.527143
• Molar Refractivity: 114.2154 cm^3
• Polarizability: 44.262142 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -4.07
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4