8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 756137
• Molecular Formular: C17H22N2O6
• Molecular Mass: 350.36638
• Monoisotopic Mass: 350.14778643
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O6/c1-18-14(20)9-12(16(22)23)17(18)5-7-19(8-6-17)15(21)13-4-3-11(25-13)10-24-2/h3-4,12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: VDVIMLHOWMMZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[5-(methoxymethyl)-2-furoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1585326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4476216
• LogD (pH = 7.4): -4.150853
• Log P: -1.0896131
• Molar Refractivity: 87.3584 cm^3
• Polarizability: 33.26487 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.82
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4