[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(3,4-dimethoxyphenyl)ethyl]methylamine

• ChemBase ID: 651227
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)C)ccc1OC
• InChI: InChI=1S/C17H26N2O2/c1-19(11-15-13-9-18-10-14(13)15)7-6-12-4-5-16(20-2)17(8-12)21-3/h4-5,8,13-15,18H,6-7,9-11H2,1-3H3/t13-,14+,15+
• InChIKey: FXYWYJSUTRIURW-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(3,4-dimethoxyphenyl)ethyl]methylamine
• IUPAC Traditional name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(3,4-dimethoxyphenyl)ethyl]methylamine
• Synonyms: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.3077946
• LogD (pH = 7.4): -4.1202207
• Log P: 1.3694026
• Molar Refractivity: 85.1955 cm^3
• Polarizability: 33.45973 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.71
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7