5'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase ID: 778821
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12C3(N(CCc1[nH]cn2)C/C=C/c1occc1)CCCCC3
• Canonical SMILES: C1CCC2(CC1)N(C/C=C/c1ccco1)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N3O/c1-2-9-18(10-3-1)17-16(19-14-20-17)8-12-21(18)11-4-6-15-7-5-13-22-15/h4-7,13-14H,1-3,8-12H2,(H,19,20)/b6-4+
• InChIKey: ZMUWTIQUCJMTRW-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC Traditional name: 5'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-6',7'-dihydro-1'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• Synonyms: 5'-[(2E)-3-(2-furyl)prop-2-en-1-yl]-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8897588
• Log P: 3.0308857
• Molar Refractivity: 88.7069 cm^3
• Polarizability: 33.68139 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.956353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5435963

供应商提供(Chembridge)

• Log P: 3.4
• LOG S: -3.26
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1