3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine

• ChemBase ID: 843574
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C23H31NO3/c1-15-22(2,3)17-9-11-23(15,13-17)21(25)24-12-10-16(14-24)18-7-6-8-19(26-4)20(18)27-5/h6-8,16-17H,1,9-14H2,2-5H3
• InChIKey: BYCQJWZHVGAFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine
• IUPAC Traditional name: 3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine
• Synonyms: 3-(2,3-dimethoxyphenyl)-1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.580972
• LogD (pH = 7.4): 3.580976
• Log P: 3.580976
• Molar Refractivity: 106.4917 cm^3
• Polarizability: 41.76716 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.18
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2