N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide

• ChemBase ID: 567210
• Molecular Formular: C16H31N3O3S
• Molecular Mass: 345.50064
• Monoisotopic Mass: 345.20861287
• SMILES: S(=O)(=O)(NCC(=O)NCC1CN(CC1)C1CCCCCCC1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C16H31N3O3S/c1-23(21,22)18-12-16(20)17-11-14-9-10-19(13-14)15-7-5-3-2-4-6-8-15/h14-15,18H,2-13H2,1H3,(H,17,20)
• InChIKey: JWGFGDRKCDWSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[(1-cyclooctylpyrrolidin-3-yl)methyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.130247
• LogD (pH = 7.4): -2.563077
• Log P: -0.41342822
• Molar Refractivity: 91.5526 cm^3
• Polarizability: 36.811577 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.03
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5