methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase ID: 615035
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c(SC)cccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C15H20N2O3S/c1-20-14(18)9-11-7-8-17(10-11)15(19)16-12-5-3-4-6-13(12)21-2/h3-6,11H,7-10H2,1-2H3,(H,16,19)
• InChIKey: JYTBHKYZTMXZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• Synonyms: methyl [1-({[2-(methylthio)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9939711
• LogD (pH = 7.4): 1.9939675
• Log P: 1.9939711
• Molar Refractivity: 85.1981 cm^3
• Polarizability: 32.33309 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.7
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5