2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,8-diazaspiro[4.5]decane

• ChemBase ID: 817780
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1CC2(CC1)CCNCC2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H22N2O4S/c19-23(20,13-1-2-14-15(11-13)22-10-9-21-14)18-8-5-16(12-18)3-6-17-7-4-16/h1-2,11,17H,3-10,12H2
• InChIKey: VFSJZIHFSIEGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.67141
• LogD (pH = 7.4): -1.9839681
• Log P: 0.54858816
• Molar Refractivity: 86.6076 cm^3
• Polarizability: 34.747765 Å^3
• Polar Surface Area: 67.87 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: 2.55
• LOG S: -2.84
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1