8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 687293
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(cc3c(c1)OCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-25-14-10-16-15(26-6-7-27-16)8-12(14)11-21-4-2-19(3-5-21)13(18(23)24)9-17(22)20-19/h8,10,13H,2-7,9,11H2,1H3,(H,20,22)(H,23,24)
• InChIKey: CAQHGTXAEYUXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4084995
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.89068
• LogD (pH = 7.4): -3.0408123
• Log P: -2.8941126
• Molar Refractivity: 95.7177 cm^3
• Polarizability: 37.447685 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.22
• LOG S: -3.07
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4