(2S,4R)-4-amino-N-(propan-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 493554
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: N1(C(=O)c2[nH]c3c(c2)scc3)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H20N4O2S/c1-8(2)17-14(20)12-5-9(16)7-19(12)15(21)11-6-13-10(18-11)3-4-22-13/h3-4,6,8-9,12,18H,5,7,16H2,1-2H3,(H,17,20)/t9-,12+/m1/s1
• InChIKey: QSINUTCKLMZOCV-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881772
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7318323
• LogD (pH = 7.4): -1.5312732
• Log P: -0.23177986
• Molar Refractivity: 85.0163 cm^3
• Polarizability: 33.765823 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.38
• LOG S: -2.52
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3