(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 400328
• Molecular Formular: C28H29ClN4OS2
• Molecular Mass: 537.13906
• Monoisotopic Mass: 536.14713125
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H29ClN4OS2/c1-18-12-19(2)31-28(30-18)36-23-14-25(33(17-23)15-21-9-4-6-10-24(21)29)27(34)32(3)16-22-13-20-8-5-7-11-26(20)35-22/h4-13,23,25H,14-17H2,1-3H3/t23-,25+/m1/s1
• InChIKey: QIPZQHNKUUFPSR-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(1-benzothien-2-ylmethyl)-1-(2-chlorobenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.754206
• LogD (pH = 7.4): 5.6524844
• Log P: 5.69262
• Molar Refractivity: 149.971 cm^3
• Polarizability: 59.098557 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 6.35
• LOG S: -6.49
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7