2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one

• ChemBase ID: 716227
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C18H26N2O3/c1-19(2)9-14-15-10-20(11-16(14)15)18(21)7-12-5-6-13(22-3)8-17(12)23-4/h5-6,8,14-16H,7,9-11H2,1-4H3/t14-,15-,16+
• InChIKey: UMGCFZOCKGVSKA-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
• Synonyms: ({(1R*,5S*,6r)-3-[(2,4-dimethoxyphenyl)acetyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.589581
• LogD (pH = 7.4): -1.3201258
• Log P: 0.8005504
• Molar Refractivity: 90.1157 cm^3
• Polarizability: 35.05426 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.42
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6