6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-2H-chromen-2-one

• ChemBase ID: 746804
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H20N2O4S/c20-16-5-2-13-10-14(3-4-15(13)23-16)24(21,22)19-9-7-17(12-19)6-1-8-18-11-17/h2-5,10,18H,1,6-9,11-12H2
• InChIKey: NHYLBXTZFQPNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}chromen-2-one
• Synonyms: 6-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2228315
• LogD (pH = 7.4): -1.6070222
• Log P: 1.0014769
• Molar Refractivity: 90.9868 cm^3
• Polarizability: 35.801605 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -1.74
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 1