(2S,4R)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide

• ChemBase ID: 417311
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2oc(cc2)CSC)C1)CC=C(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)CC=C(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-5-20-18(23)16-10-14(11-22(16)9-8-13(2)3)21-19(24)17-7-6-15(25-17)12-26-4/h6-8,14,16H,5,9-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,16+/m1/s1
• InChIKey: HPIRPHZNBNDKGM-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-({5-[(methylthio)methyl]-2-furoyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56669426
• LogD (pH = 7.4): 1.4913077
• Log P: 1.5345048
• Molar Refractivity: 106.9523 cm^3
• Polarizability: 40.650986 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8