3-(2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 520354
• Molecular Formular: C19H30N2O5S
• Molecular Mass: 398.5169
• Monoisotopic Mass: 398.18754307
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H30N2O5S/c1-2-3-4-5-9-21-15-19(26-18(21)23)7-10-20(11-8-19)17(22)13-16-6-12-27(24,25)14-16/h6,12,16H,2-5,7-11,13-15H2,1H3
• InChIKey: ULQCZLBBFZZSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 8-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800755
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.464648
• LogD (pH = 7.4): 0.4646484
• Log P: 0.46464843
• Molar Refractivity: 102.6242 cm^3
• Polarizability: 40.652645 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.83
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 7