2-cyclopropyl-8-[4-(1H-pyrazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 666214
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(c3n[nH]cc3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H26N4O2/c27-20-8-11-22(15-26(20)18-6-7-18)10-1-13-25(14-22)21(28)17-4-2-16(3-5-17)19-9-12-23-24-19/h2-5,9,12,18H,1,6-8,10-11,13-15H2,(H,23,24)
• InChIKey: VYYAGPAISUAYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[4-(1H-pyrazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[4-(1H-pyrazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[4-(1H-pyrazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1143644
• LogD (pH = 7.4): 2.1145113
• Log P: 2.1145132
• Molar Refractivity: 107.6007 cm^3
• Polarizability: 42.035233 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.84
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3