(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 836910
• Molecular Formular: C28H30N4O3S2
• Molecular Mass: 534.6928
• Monoisotopic Mass: 534.17593284
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C28H30N4O3S2/c1-4-35-25-13-19(8-10-24(25)34-3)16-32-17-21(37-27-7-5-6-12-29-27)15-23(32)28(33)31-20-9-11-26-22(14-20)30-18(2)36-26/h5-14,21,23H,4,15-17H2,1-3H3,(H,31,33)/t21-,23+/m1/s1
• InChIKey: GKQASLDSNYBUIR-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-ethoxy-4-methoxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5881193
• LogD (pH = 7.4): 4.7341633
• Log P: 4.8130555
• Molar Refractivity: 149.6408 cm^3
• Polarizability: 58.64749 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.58
• LOG S: -5.79
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6