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

• ChemBase ID: 434599
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H25N5O3/c1-3-4-13(2)24-12-19(27-18(24)26)7-9-23(10-8-19)17(25)14-5-6-15-16(11-14)21-22-20-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: CTJUZYJBNLYZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9641522
• LogD (pH = 7.4): 1.9037167
• Log P: 1.964984
• Molar Refractivity: 100.4888 cm^3
• Polarizability: 39.164032 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.77
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4