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

• ChemBase ID: 359076
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H27N5O3/c1-2-3-4-5-10-25-14-20(28-19(25)27)8-11-24(12-9-20)18(26)15-6-7-16-17(13-15)22-23-21-16/h6-7,13H,2-5,8-12,14H2,1H3,(H,21,22,23)
• InChIKey: IVNVTROGBXEYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-hexyl-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): 2.4367144
• LogD (pH = 7.4): 2.376279
• Log P: 2.4375463
• Molar Refractivity: 105.272 cm^3
• Polarizability: 41.001244 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.49
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6