8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 830559
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N2O5/c21-16(12-1-2-14-15(9-12)25-8-7-24-14)20-5-3-18(4-6-20)10-13(17(22)23)19-11-18/h1-2,9,13,19H,3-8,10-11H2,(H,22,23)
• InChIKey: BHBNEBXHYFEBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4366256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9883766
• LogD (pH = 7.4): -1.9884305
• Log P: -1.9883577
• Molar Refractivity: 89.358 cm^3
• Polarizability: 34.69539 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -4.5
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2