8-(1H-1,3-benzodiazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 486788
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-2-3-4-5-10-25-14-21(28-20(25)27)8-11-24(12-9-21)19(26)16-6-7-17-18(13-16)23-15-22-17/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,22,23)
• InChIKey: OTKSEBHEDRFDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1H-1,3-benzodiazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(1H-benzimidazol-5-ylcarbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3007805
• LogD (pH = 7.4): 2.3943737
• Log P: 2.3957682
• Molar Refractivity: 106.1824 cm^3
• Polarizability: 41.863472 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.748979
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.5
• LOG S: -4.14
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4