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

• ChemBase ID: 490723
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C(=O)(CC1C(=O)NCCN1C/C=C/c1c(OC)cccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H35N3O3/c1-4-13-26(14-5-2)15-9-18-29(26)24(30)20-22-25(31)27-16-19-28(22)17-8-11-21-10-6-7-12-23(21)32-3/h4-8,10-12,22H,1-2,9,13-20H2,3H3,(H,27,31)/b11-8+
• InChIKey: RSVHBJNNXHYSBM-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.675923
• LogD (pH = 7.4): 3.078067
• Log P: 3.086596
• Molar Refractivity: 129.2981 cm^3
• Polarizability: 49.676098 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -1.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9