(1R,2R,4R)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 600245
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: [C@@H]1([C@H]2C=C[C@@H](C1)C2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N2O/c22-19(17-13-14-7-8-16(17)12-14)20-9-11-21-10-3-5-15-4-1-2-6-18(15)21/h1-2,4,6-8,14,16-17H,3,5,9-13H2,(H,20,22)/t14-,16+,17-/m1/s1
• InChIKey: DQUIEUONWGPBEC-HYVNUMGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.024755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.958049
• LogD (pH = 7.4): 3.0043108
• Log P: 3.0049338
• Molar Refractivity: 90.8036 cm^3
• Polarizability: 34.118385 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.03
• LOG S: -3.95
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4