N-{[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

• ChemBase ID: 458382
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C12(C(=O)NCC3=CCN(C(C(=O)N)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NC(=O)C(N1CCC(=CC1)CNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H31N3O2/c1-13(18(21)24)23-4-2-14(3-5-23)12-22-19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2,13,15-17H,3-12H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: PNTQQQRNXSRKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-carbamoylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}adamantane-1-carboxamide
• Synonyms: N-{[1-(2-amino-1-methyl-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5574255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3981432
• LogD (pH = 7.4): 1.1195768
• Log P: 1.3520032
• Molar Refractivity: 98.396 cm^3
• Polarizability: 38.353123 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5