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

• ChemBase ID: 536594
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H24N2O5/c1-20-17(22)11-14(18(23)24)19(20)4-6-21(7-5-19)12-13-2-3-15-16(10-13)26-9-8-25-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,23,24)
• InChIKey: MDJXPTOWEHCGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7629201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.515144
• LogD (pH = 7.4): -2.568735
• Log P: -2.5124846
• Molar Refractivity: 94.1512 cm^3
• Polarizability: 36.733086 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -2.67
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3