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

• ChemBase ID: 863703
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2[nH]ccc2)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)c1ccc[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-10-5-6-15(22-10)12-8-19(9-14(12)18-11(2)20)16(21)13-4-3-7-17-13/h3-7,12,14,17H,8-9H2,1-2H3,(H,18,20)/t12-,14-/m1/s1
• InChIKey: PMLGJARKRSQXEG-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.21929523
• LogD (pH = 7.4): 0.21929513
• Log P: 0.21929532
• Molar Refractivity: 81.3715 cm^3
• Polarizability: 30.667763 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.7
• LOG S: -2.11
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3