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

• ChemBase ID: 664128
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)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)nn[nH]2
• InChI: InChI=1S/C18H19N5O3/c1-10-3-6-17(26-10)13-8-23(9-16(13)19-11(2)24)18(25)12-4-5-14-15(7-12)21-22-20-14/h3-7,13,16H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t13-,16-/m1/s1
• InChIKey: GEKXJWHIZPCICB-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54661286
• LogD (pH = 7.4): 0.4860585
• Log P: 0.5474464
• Molar Refractivity: 94.7353 cm^3
• Polarizability: 36.38198 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.37
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 3