N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 858535
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H19N3O3S/c1-11-3-6-17(25-11)14-8-22(9-16(14)21-12(2)23)19(24)13-4-5-15-18(7-13)26-10-20-15/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: MSBGYLNEGBTLQU-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3595626
• LogD (pH = 7.4): 1.3596351
• Log P: 1.3596361
• Molar Refractivity: 97.8059 cm^3
• Polarizability: 38.230415 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3