{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 660768
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(cn(nc1)CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1)CC)Cc1cocc1
• InChI: InChI=1S/C21H32N4O2/c1-2-25-14-19(11-22-25)13-23-7-4-21(5-8-23)6-9-24(15-20(21)16-26)12-18-3-10-27-17-18/h3,10-11,14,17,20,26H,2,4-9,12-13,15-16H2,1H3
• InChIKey: VVGVLEUYLQRFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(1-ethylpyrazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.456931
• LogD (pH = 7.4): -1.0406071
• Log P: 1.2144163
• Molar Refractivity: 119.3708 cm^3
• Polarizability: 41.503635 Å^3
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -1.45
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 6