3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one

• ChemBase ID: 542235
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(CC1C(=O)NCCN1CC=C(C)C)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1C(=O)CC1N(CCNC1=O)CC=C(C)C)CC=C
• InChI: InChI=1S/C21H33N3O2/c1-5-9-21(10-6-2)11-7-13-24(21)19(25)16-18-20(26)22-12-15-23(18)14-8-17(3)4/h5-6,8,18H,1-2,7,9-16H2,3-4H3,(H,22,26)
• InChIKey: ICKOIVISVWEHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-methyl-2-buten-1-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3864112
• LogD (pH = 7.4): 2.2360425
• Log P: 2.2711246
• Molar Refractivity: 107.0219 cm^3
• Polarizability: 41.170555 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -1.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8