4-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 446046
• Molecular Formular: C17H28N2O4S
• Molecular Mass: 356.48022
• Monoisotopic Mass: 356.17697839
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O4S/c1-13(2)19-8-3-6-17(16(19)21)7-9-18(12-17)15(20)14-4-10-24(22,23)11-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: HXZMGIXORCIIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• Synonyms: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55778235
• LogD (pH = 7.4): -0.55778116
• Log P: -0.5577811
• Molar Refractivity: 92.1448 cm^3
• Polarizability: 36.508896 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.1
• LOG S: -3.02
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2