methyl 2-{2,7-diazaspiro[4.5]decane-2-sulfonyl}benzoate

• ChemBase ID: 400365
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H22N2O4S/c1-22-15(19)13-5-2-3-6-14(13)23(20,21)18-10-8-16(12-18)7-4-9-17-11-16/h2-3,5-6,17H,4,7-12H2,1H3
• InChIKey: GNDUSKBWSBDNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2,7-diazaspiro[4.5]decane-2-sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-{2,7-diazaspiro[4.5]decane-2-sulfonyl}benzoate
• Synonyms: methyl 2-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0294683
• LogD (pH = 7.4): -1.4136591
• Log P: 1.1948401
• Molar Refractivity: 87.5215 cm^3
• Polarizability: 34.859116 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -2.36
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3