(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 340664
• Molecular Formular: C24H30N2O4S3
• Molecular Mass: 506.701
• Monoisotopic Mass: 506.13677045
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)SC)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H30N2O4S3/c1-30-19-5-9-21(10-6-19)32-22-13-23(24(27)25-18-11-12-33(28,29)16-18)26(15-22)14-17-3-7-20(31-2)8-4-17/h3-10,18,22-23H,11-16H2,1-2H3,(H,25,27)/t18?,22-,23+/m1/s1
• InChIKey: XWDJGVPMRFPTCP-ZPUYXXQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-[4-(methylthio)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0518787
• LogD (pH = 7.4): 2.3588462
• Log P: 2.3645754
• Molar Refractivity: 136.5125 cm^3
• Polarizability: 54.23581 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.18
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6