N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)adamantane-1-carboxamide

• ChemBase ID: 550191
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: C12(C(=O)NCC3=CCCN(C3)C/C=C/C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C/C=C/CN1CCC=C(C1)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N2O/c1-2-3-6-23-7-4-5-16(15-23)14-22-20(24)21-11-17-8-18(12-21)10-19(9-17)13-21/h2-3,5,17-19H,4,6-15H2,1H3,(H,22,24)/b3-2+
• InChIKey: INJFMHOYIWFYCA-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)adamantane-1-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-but-2-en-1-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)adamantane-1-carboxamide
• Synonyms: N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.953643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.603415
• LogD (pH = 7.4): 2.3775127
• Log P: 3.2300832
• Molar Refractivity: 100.8315 cm^3
• Polarizability: 38.75885 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.39
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5