N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase ID: 825945
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(CNC(=O)C(=O)N)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H31N3O2/c1-13-5-4-8-18(2,3)15(13)7-10-21-9-6-14(12-21)11-20-17(23)16(19)22/h14H,4-12H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: CUUKDXILHGSTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC Traditional name: N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide
• Synonyms: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1198325
• LogD (pH = 7.4): -1.1773008
• Log P: 1.3361804
• Molar Refractivity: 93.1277 cm^3
• Polarizability: 36.125843 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -4.41
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6