3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 758796
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H28N2O4/c1-5-10-21(11-6-2)12-7-13-23(21)20(25)15-19(24)22-17-14-16(26-3)8-9-18(17)27-4/h5-6,8-9,14H,1-2,7,10-13,15H2,3-4H3,(H,22,24)
• InChIKey: NUZOVRZQXTUKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-(2,2-diallylpyrrolidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.94207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8574069
• LogD (pH = 7.4): 2.857395
• Log P: 2.8574069
• Molar Refractivity: 106.7433 cm^3
• Polarizability: 40.50092 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9