N2-[2-(phenylsulfanyl)ethyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 604828
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(C(C(=O)N(C(C)C)CCSc2ccccc2)CCC1)C(=O)N
• Canonical SMILES: CC(N(C(=O)C1CCCN1C(=O)N)CCSc1ccccc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-13(2)19(11-12-23-14-7-4-3-5-8-14)16(21)15-9-6-10-20(15)17(18)22/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H2,18,22)
• InChIKey: HSVUPBCPWUKVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(phenylsulfanyl)ethyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-isopropyl-N2-[2-(phenylsulfanyl)ethyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-isopropyl-N~2~-[2-(phenylthio)ethyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.7633004
• LogD (pH = 7.4): 1.7633004
• Log P: 1.7633004
• Molar Refractivity: 94.141 cm^3
• Polarizability: 36.456234 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.711128
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.63
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1