1-{2,7-diazaspiro[4.5]decan-7-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase ID: 550722
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCCC3(C1)CNCC3)cccc2
• InChI: InChI=1S/C19H26N4O2/c24-12-17-21-15-4-1-2-5-16(15)23(17)11-6-18(25)22-10-3-7-19(14-22)8-9-20-13-19/h1-2,4-5,20,24H,3,6-14H2
• InChIKey: IGICNVCXXMPVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• Synonyms: {1-[3-(2,7-diazaspiro[4.5]dec-7-yl)-3-oxopropyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9806502
• LogD (pH = 7.4): -2.7846162
• Log P: 0.3091367
• Molar Refractivity: 95.8946 cm^3
• Polarizability: 38.636684 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.87
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4