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

• ChemBase ID: 636737
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H26N4O3/c1-3-4-14(2)24-12-20(27-19(24)26)7-9-23(10-8-20)18(25)15-5-6-16-17(11-15)22-13-21-16/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: IFRMBMIBEXEWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8282183
• LogD (pH = 7.4): 1.9218115
• Log P: 1.9232059
• Molar Refractivity: 101.3992 cm^3
• Polarizability: 40.023773 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.43
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4