N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 387028
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(ncc(s1)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1)N1CCCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-13-5-6-18(25-13)16-11-22(12-17(16)21-14(2)24)10-15-9-20-19(26-15)23-7-3-4-8-23/h5-6,9,16-17H,3-4,7-8,10-12H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: YRIOFBDZRABRLI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-(5-methyl-2-furyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.904252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49362794
• LogD (pH = 7.4): 1.2518622
• Log P: 1.8521379
• Molar Refractivity: 102.8415 cm^3
• Polarizability: 39.021824 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.61
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5