{9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 541299
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(ncnn1CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncnn1CC)Cc1cocc1
• InChI: InChI=1S/C20H31N5O2/c1-2-25-19(21-16-22-25)13-23-7-4-20(5-8-23)6-9-24(12-18(20)14-26)11-17-3-10-27-15-17/h3,10,15-16,18,26H,2,4-9,11-14H2,1H3
• InChIKey: CVACRYHLHJIZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3509617
• LogD (pH = 7.4): -1.0887253
• Log P: 0.601063
• Molar Refractivity: 117.8719 cm^3
• Polarizability: 40.630566 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -1.39
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6