N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide

• ChemBase ID: 556151
• Molecular Formular: C15H26N2O2S
• Molecular Mass: 298.44414
• Monoisotopic Mass: 298.17149908
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)C1CCCCCC1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C15H26N2O2S/c1-20-9-8-14(18)16-12-10-15(19)17(11-12)13-6-4-2-3-5-7-13/h12-13H,2-11H2,1H3,(H,16,18)
• InChIKey: XNGMSKWCKYNTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.80662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7390178
• LogD (pH = 7.4): 1.739018
• Log P: 1.739018
• Molar Refractivity: 82.1598 cm^3
• Polarizability: 32.38443 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -3.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4