1,7,7-trimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 196163
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3
• InChIKey: GDTCGBFQPMGYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164252073
• PubChem CID: 2898163

CALCULATED PROPERTIES

• Acid pKa: 18.173517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4494932
• LogD (pH = 7.4): 3.4494965
• Log P: 3.4494965
• Molar Refractivity: 90.2221 cm^3
• Polarizability: 35.199394 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds