1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 831926
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: C1(C(=O)N(CC=C)CCSc2ccccc2)CN(CC1)CC
• Canonical SMILES: C=CCN(C(=O)C1CCN(C1)CC)CCSc1ccccc1
• InChI: InChI=1S/C18H26N2OS/c1-3-11-20(13-14-22-17-8-6-5-7-9-17)18(21)16-10-12-19(4-2)15-16/h3,5-9,16H,1,4,10-15H2,2H3
• InChIKey: JGLIZSNHHMVUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• Synonyms: N-allyl-1-ethyl-N-[2-(phenylthio)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4951827
• LogD (pH = 7.4): 0.8370401
• Log P: 2.8733387
• Molar Refractivity: 96.193 cm^3
• Polarizability: 37.25483 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.07
• LOG S: -5.0
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8