N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 546193
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc3c(cc1OC)OCO3)CC2)C
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)N1CCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H21N3O6/c1-19-9-17(26-16(19)22)3-5-20(6-4-17)15(21)18-11-7-13-14(25-10-24-13)8-12(11)23-2/h7-8H,3-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: VDMMLDXOZPDDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -2.92

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.870856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4155602
• LogD (pH = 7.4): 0.4155464
• Log P: 0.41556036
• Molar Refractivity: 90.8877 cm^3
• Polarizability: 34.816406 Å^3
• Polar Surface Area: 89.57 Å^2