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

• ChemBase ID: 510092
• Molecular Formular: C28H32N2O5S2
• Molecular Mass: 540.69408
• Monoisotopic Mass: 540.17526413
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c4c(ccc3OC)cccc4)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NC1CCS(=O)(=O)C1)Sc1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C28H32N2O5S2/c1-34-21-8-10-22(11-9-21)36-23-15-26(28(31)29-20-13-14-37(32,33)18-20)30(16-23)17-25-24-6-4-3-5-19(24)7-12-27(25)35-2/h3-12,20,23,26H,13-18H2,1-2H3,(H,29,31)/t20?,23-,26+/m1/s1
• InChIKey: DZBWTCVUDPPXIU-JRPNRKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8501246
• LogD (pH = 7.4): 2.545631
• Log P: 2.5681636
• Molar Refractivity: 146.667 cm^3
• Polarizability: 59.36309 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.58
• LOG S: -4.39
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6