4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 193163
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C12(C(=O)N3[C@H]4C[C@@](C3)(CC(C4)(C)C)C)OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3/t13-,18-,19?,20?/m1/s1
• InChIKey: KUFRUMHEWLMNLW-FHAUCDFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

Database IDs

• PubChem SID: 164249073
• PubChem CID: 16398019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5800772
• LogD (pH = 7.4): 3.5800772
• Log P: 3.5800772
• Molar Refractivity: 91.1079 cm^3
• Polarizability: 36.628548 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds