1-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 527968
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC=C)C1CCCCCC1
• Canonical SMILES: C=CCNC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C15H25N3O2/c1-2-9-16-15(20)17-12-10-14(19)18(11-12)13-7-5-3-4-6-8-13/h2,12-13H,1,3-11H2,(H2,16,17,20)
• InChIKey: GTVURENDHHDKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3022548
• LogD (pH = 7.4): 1.3022549
• Log P: 1.302255
• Molar Refractivity: 77.8147 cm^3
• Polarizability: 30.220963 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.15
• LOG S: -3.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4