N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 516552
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O4/c1-3-4-13-8-19(9-14(13)18-11(2)20)17(21)12-5-6-15-16(7-12)23-10-22-15/h5-7,13-14H,3-4,8-10H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
• InChIKey: YWEYJGHPMSDSRX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-propylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2329971
• LogD (pH = 7.4): 1.2329973
• Log P: 1.2329973
• Molar Refractivity: 84.2753 cm^3
• Polarizability: 32.71761 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4