3-({3-azaspiro[5.5]undecan-9-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 461133
• Molecular Formular: C14H24N2O2S
• Molecular Mass: 284.41756
• Monoisotopic Mass: 284.15584902
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H24N2O2S/c17-19(18)10-3-13(11-19)16-12-1-4-14(5-2-12)6-8-15-9-7-14/h3,10,12-13,15-16H,1-2,4-9,11H2
• InChIKey: JKQVUTWETYHFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-azaspiro[5.5]undecan-9-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{3-azaspiro[5.5]undecan-9-ylamino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.719625
• LogD (pH = 7.4): -3.524069
• Log P: 0.14976242
• Molar Refractivity: 76.4226 cm^3
• Polarizability: 31.314735 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -0.67
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2