N-(3-{[(4-chlorophenyl)methyl]sulfanyl}propyl)pyrrolidine-3-carboxamide

• ChemBase ID: 686783
• Molecular Formular: C15H21ClN2OS
• Molecular Mass: 312.85804
• Monoisotopic Mass: 312.10631198
• SMILES: C(=O)(C1CNCC1)NCCCSCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CNCC1)NCCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2OS/c16-14-4-2-12(3-5-14)11-20-9-1-7-18-15(19)13-6-8-17-10-13/h2-5,13,17H,1,6-11H2,(H,18,19)
• InChIKey: HBIYUDWUGCPWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(4-chlorophenyl)methyl]sulfanyl}propyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(3-{[(4-chlorophenyl)methyl]sulfanyl}propyl)pyrrolidine-3-carboxamide
• Synonyms: N-{3-[(4-chlorobenzyl)thio]propyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.99324995
• LogD (pH = 7.4): -0.6239967
• Log P: 2.2412806
• Molar Refractivity: 86.3431 cm^3
• Polarizability: 33.8298 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.98
• LOG S: -3.17
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7