2-(2-phenylethyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 598787
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2n[nH]cc2)CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C21H26N4O2/c26-19-7-11-21(15-24(19)14-9-17-5-2-1-3-6-17)10-4-13-25(16-21)20(27)18-8-12-22-23-18/h1-3,5-6,8,12H,4,7,9-11,13-16H2,(H,22,23)
• InChIKey: VVFLGLJAGRJQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0148492
• LogD (pH = 7.4): 2.0143397
• Log P: 2.0148578
• Molar Refractivity: 104.6209 cm^3
• Polarizability: 39.585667 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.6
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4