[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 765583
• Molecular Formular: C17H21N3S
• Molecular Mass: 299.43374
• Monoisotopic Mass: 299.14561869
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(C[C@@H]1[C@@H]2[C@H]1CNC2)Cc1nccs1
• InChI: InChI=1S/C17H21N3S/c1-2-4-13(5-3-1)10-20(12-17-19-6-7-21-17)11-16-14-8-18-9-15(14)16/h1-7,14-16,18H,8-12H2/t14-,15+,16+
• InChIKey: UGEKACSGFPDIAD-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N-benzyl-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5685904
• LogD (pH = 7.4): -1.7470341
• Log P: 1.8525163
• Molar Refractivity: 86.6621 cm^3
• Polarizability: 34.026974 Å^3
• Polar Surface Area: 28.16 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: 2.94
• LOG S: -2.89
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6