(2S)-N1-[2-(propan-2-ylsulfanyl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 723907
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)Nc1c(SC(C)C)cccc1
• Canonical SMILES: CC(Sc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N)C
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)21-13-8-4-3-6-11(13)17-15(20)18-9-5-7-12(18)14(16)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H2,16,19)(H,17,20)/t12-/m0/s1
• InChIKey: RTLZJGAOTLBOIH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-[2-(propan-2-ylsulfanyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-[2-(isopropylsulfanyl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-[2-(isopropylthio)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.376593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8076013
• LogD (pH = 7.4): 1.807597
• Log P: 1.8076015
• Molar Refractivity: 86.6089 cm^3
• Polarizability: 32.76879 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.61
• LOG S: -1.96
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4