8-(1H-1,3-benzodiazole-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 738279
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)nc[nH]3)CCC1=O
• InChI: InChI=1S/C21H28N4O2/c1-2-3-10-24-13-21(9-7-19(24)26)8-4-11-25(14-21)20(27)16-5-6-17-18(12-16)23-15-22-17/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,23)
• InChIKey: IDFXVDJHFUWKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazole-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-1,3-benzodiazole-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1H-benzimidazol-5-ylcarbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8269087
• LogD (pH = 7.4): 1.9204527
• Log P: 1.9218463
• Molar Refractivity: 104.722 cm^3
• Polarizability: 41.168427 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.19
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4