(2S,4R)-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[2-(pyridin-4-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 362868
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1ccncc1)C/C(=C/C)/C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)CSc1ccncc1
• InChI: InChI=1S/C18H26N4O2S/c1-4-13(2)10-22-11-14(9-16(22)18(24)19-3)21-17(23)12-25-15-5-7-20-8-6-15/h4-8,14,16H,9-12H2,1-3H3,(H,19,24)(H,21,23)/b13-4+/t14-,16+/m1/s1
• InChIKey: CIRSEQQWPBPTHW-ZQACOALXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[2-(pyridin-4-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[2-(pyridin-4-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[(pyridin-4-ylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81833464
• LogD (pH = 7.4): 0.33840325
• Log P: 0.40193892
• Molar Refractivity: 101.8638 cm^3
• Polarizability: 39.39164 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.45
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7