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

• ChemBase ID: 660889
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)C(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3S/c1-27-18-8-4-3-7-15(18)21-19(25)9-10-20(26)23-13-16(17(24)14-23)22-11-5-2-6-12-22/h3-4,7-8,16-17,24H,2,5-6,9-14H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: CMIOGPXLCZKOBB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3386844
• LogD (pH = 7.4): 0.42877966
• Log P: 1.4313635
• Molar Refractivity: 110.0136 cm^3
• Polarizability: 42.257156 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.12
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6