2-(2-hydroxyethyl)-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 676135
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(Cn3nccc3)ccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cccc(c2)Cn2cccn2)CCC1=O
• InChI: InChI=1S/C22H30N4O2/c27-13-12-25-18-22(8-6-21(25)28)7-2-10-24(17-22)15-19-4-1-5-20(14-19)16-26-11-3-9-23-26/h1,3-5,9,11,14,27H,2,6-8,10,12-13,15-18H2
• InChIKey: LWDOULBHDAEKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7161357
• LogD (pH = 7.4): -0.06888455
• Log P: 1.4173245
• Molar Refractivity: 121.4171 cm^3
• Polarizability: 42.481144 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.85
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6