4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase ID: 553438
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: N1(C(=O)CCC(=O)Nc2c(SC)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-12(2)24-15-11-20(10-14(15)21)18(23)9-8-17(22)19-13-6-4-5-7-16(13)25-3/h4-7,12,14-15,21H,8-11H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: VLJAQDCMFGNTBF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC Traditional name: 4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• Synonyms: 4-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2887602
• LogD (pH = 7.4): 1.2887594
• Log P: 1.2887602
• Molar Refractivity: 100.0634 cm^3
• Polarizability: 38.486004 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.72
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7