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

• ChemBase ID: 338217
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C18H28N2O5S/c1-14(2)3-7-20-13-18(25-17(20)22)5-8-19(9-6-18)16(21)11-15-4-10-26(23,24)12-15/h4,10,14-15H,3,5-9,11-13H2,1-2H3
• InChIKey: OJRHGUCZVAEVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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): -0.13747022
• LogD (pH = 7.4): -0.13746984
• Log P: -0.13746981
• Molar Refractivity: 97.9708 cm^3
• Polarizability: 38.82217 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -3.11
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5