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

• ChemBase ID: 470233
• Molecular Formular: C26H34N2O6S2
• Molecular Mass: 534.68796
• Monoisotopic Mass: 534.18582882
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc(c(cc2)OC)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)NC1CCS(=O)(=O)C1)Sc1ccc(cc1)OC
• InChI: InChI=1S/C26H34N2O6S2/c1-4-34-25-13-18(5-10-24(25)33-3)15-28-16-22(35-21-8-6-20(32-2)7-9-21)14-23(28)26(29)27-19-11-12-36(30,31)17-19/h5-10,13,19,22-23H,4,11-12,14-17H2,1-3H3,(H,27,29)/t19?,22-,23+/m1/s1
• InChIKey: ITMIDPJFONTWGG-XDQLBQEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480834
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5213226
• LogD (pH = 7.4): 1.7734427
• Log P: 1.7778236
• Molar Refractivity: 141.4286 cm^3
• Polarizability: 56.250015 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.67
• LOG S: -3.73
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6