2-cyclopropyl-4-phenyl-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 350929
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)C(=O)c1n[nH]cc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-20-18(16-4-2-1-3-5-16)14-22(15-26(20)17-6-7-17)9-12-25(13-10-22)21(28)19-8-11-23-24-19/h1-5,8,11,17-18H,6-7,9-10,12-15H2,(H,23,24)
• InChIKey: QNISVIIXACTYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-phenyl-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-4-phenyl-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-4-phenyl-9-(1H-pyrazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9881622
• LogD (pH = 7.4): 1.9876556
• Log P: 1.9881707
• Molar Refractivity: 107.288 cm^3
• Polarizability: 40.698498 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: 0.52
• LOG S: -2.4
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3