3-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-N-methylbenzamide

• ChemBase ID: 712957
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H23N3O3S/c1-17-15(20)13-4-2-5-14(10-13)23(21,22)19-9-7-16(12-19)6-3-8-18-11-16/h2,4-5,10,18H,3,6-9,11-12H2,1H3,(H,17,20)
• InChIKey: JBEVOSSDSKHQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-N-methylbenzamide
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.958629
• LogD (pH = 7.4): -2.3428154
• Log P: 0.26567945
• Molar Refractivity: 89.4713 cm^3
• Polarizability: 35.101463 Å^3
• Polar Surface Area: 78.51 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: 1.05
• LOG S: -2.56
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2