[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine

• ChemBase ID: 584712
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CNC2)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O/c1-12-4-5-13(2)17(8-12)20-7-6-19(3)11-16-14-9-18-10-15(14)16/h4-5,8,14-16,18H,6-7,9-11H2,1-3H3/t14-,15+,16+
• InChIKey: RDLWPJRTYKNWLX-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine
• IUPAC Traditional name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine
• Synonyms: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(2,5-dimethylphenoxy)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.262296
• LogD (pH = 7.4): -2.8032727
• Log P: 2.3425033
• Molar Refractivity: 83.5361 cm^3
• Polarizability: 32.726154 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.48
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6