N-cyclooctyl-2-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}acetamide

• ChemBase ID: 684953
• Molecular Formular: C16H31N3O3S
• Molecular Mass: 345.50064
• Monoisotopic Mass: 345.20861287
• SMILES: S(=O)(=O)(N1CCCC1)CCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H31N3O3S/c20-16(18-15-8-4-2-1-3-5-9-15)14-17-10-13-23(21,22)19-11-6-7-12-19/h15,17H,1-14H2,(H,18,20)
• InChIKey: KRGVPQMKOROKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-cyclooctyl-2-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}acetamide
• Synonyms: N-cyclooctyl-2-{[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2178978
• LogD (pH = 7.4): 0.37698674
• Log P: 0.6888105
• Molar Refractivity: 91.2692 cm^3
• Polarizability: 36.811577 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.9
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6