(1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 498567
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20(2)18-12-5-6-13(18)10-21(9-12)11-14-7-15(19)17(23-4)8-16(14)22-3/h7-8,12-13,18H,5-6,9-11H2,1-4H3/t12-,13+,18+
• InChIKey: JRNAJPAEUQAEIS-MCBXIFIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-(5-chloro-2,4-dimethoxybenzyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3986903
• LogD (pH = 7.4): -0.20654468
• Log P: 2.7250721
• Molar Refractivity: 94.8136 cm^3
• Polarizability: 37.248566 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.1
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5