8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 855088
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1nc3c([nH]1)cccc3)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)14-26-15-22(13-21(26)28)9-11-25(12-10-22)20(27)8-7-19-23-17-5-3-4-6-18(17)24-19/h3-6,16H,7-15H2,1-2H3,(H,23,24)
• InChIKey: SCAXUOAHVACKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2984234
• LogD (pH = 7.4): 1.5281173
• Log P: 1.5321188
• Molar Refractivity: 108.2234 cm^3
• Polarizability: 43.226494 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.29
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5