4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase ID: 499410
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1(C(=O)CCC(=O)Nc2c(SC)cccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C16H22N2O3S/c1-22-14-7-3-2-6-13(14)17-15(20)8-9-16(21)18-10-4-5-12(18)11-19/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,17,20)/t12-/m0/s1
• InChIKey: ABUIRICWZCGPEE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC Traditional name: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• Synonyms: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.079908
• LogD (pH = 7.4): 1.0799073
• Log P: 1.0799081
• Molar Refractivity: 89.6923 cm^3
• Polarizability: 34.099403 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.67
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6