{9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 851064
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1([nH]nc(c1)CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]nc(c1)CC)Cc1cocc1
• InChI: InChI=1S/C21H32N4O2/c1-2-19-11-20(23-22-19)14-24-7-4-21(5-8-24)6-9-25(13-18(21)15-26)12-17-3-10-27-16-17/h3,10-11,16,18,26H,2,4-9,12-15H2,1H3,(H,22,23)
• InChIKey: TWDZIAZBEVQULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9223297
• LogD (pH = 7.4): -0.51708335
• Log P: 1.4858394
• Molar Refractivity: 108.5021 cm^3
• Polarizability: 41.50463 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -1.97
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6