N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 729780
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSC1CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19-13-16(14-23(19)15-17-7-4-5-10-21-17)20(25)22-11-6-12-26-18-8-2-1-3-9-18/h4-5,7,10,16,18H,1-3,6,8-9,11-15H2,(H,22,25)
• InChIKey: FTTSXUQKYDRORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6099894
• LogD (pH = 7.4): 1.6274482
• Log P: 1.6276757
• Molar Refractivity: 104.8428 cm^3
• Polarizability: 41.07399 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -1.82
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8