1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 710930
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c2c([nH]c1COCC(=O)N1CC3(CC1)CNCCC3)cccc2C
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H26N4O2/c1-14-4-2-5-15-18(14)22-16(21-15)10-25-11-17(24)23-9-7-19(13-23)6-3-8-20-12-19/h2,4-5,20H,3,6-13H2,1H3,(H,21,22)
• InChIKey: LIVSYYYTOSKFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 2-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.358898
• LogD (pH = 7.4): -1.6066906
• Log P: 0.8825502
• Molar Refractivity: 96.0909 cm^3
• Polarizability: 38.632515 Å^3
• Polar Surface Area: 70.25 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: 2.43
• LOG S: -3.77
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4