3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 679235
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H28N2O2/c1-5-10-21(11-6-2)12-7-13-23(21)20(25)15-19(24)22-18-9-8-16(3)14-17(18)4/h5-6,8-9,14H,1-2,7,10-13,15H2,3-4H3,(H,22,24)
• InChIKey: DDUFJOKLUMLORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide
• Synonyms: 3-(2,2-diallylpyrrolidin-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.199592
• LogD (pH = 7.4): 4.1995916
• Log P: 4.199592
• Molar Refractivity: 103.8993 cm^3
• Polarizability: 38.99604 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.7
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7