3-(2H-1,3-benzodioxol-5-yl)-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase ID: 480040
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc2c(OCO2)cc1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c24-20(9-7-15-6-8-18-19(10-15)27-14-26-18)22-17-11-21(25)23(13-17)12-16-4-2-1-3-5-16/h6,8,10,16-17H,1-5,7,9,11-14H2,(H,22,24)
• InChIKey: YNWIDAMWJZVTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4534605
• LogD (pH = 7.4): 2.4534607
• Log P: 2.4534607
• Molar Refractivity: 100.2982 cm^3
• Polarizability: 39.5499 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.24
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6