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

• ChemBase ID: 860848
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CC(Cn1c(CN2CCCC3(C2)OC(=O)N(C3)C)nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-24-17-8-5-4-7-16(17)21-18(24)12-23-10-6-9-20(14-23)13-22(3)19(25)26-20/h4-5,7-8,15H,6,9-14H2,1-3H3
• InChIKey: MZGPEVRXNARKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4749411
• LogD (pH = 7.4): 2.7222974
• Log P: 2.8246849
• Molar Refractivity: 100.5248 cm^3
• Polarizability: 40.47335 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.11
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4