[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)[(4-methyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase ID: 691444
• Molecular Formular: C18H23N3S
• Molecular Mass: 313.46032
• Monoisotopic Mass: 313.16126875
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Cc1ncsc1CN(C[C@@H]1[C@@H]2[C@H]1CNC2)Cc1ccccc1
• InChI: InChI=1S/C18H23N3S/c1-13-18(22-12-20-13)11-21(9-14-5-3-2-4-6-14)10-17-15-7-19-8-16(15)17/h2-6,12,15-17,19H,7-11H2,1H3/t15-,16+,17+
• InChIKey: ZZQUEOJFPJFZPW-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC Traditional name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• Synonyms: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.298141
• LogD (pH = 7.4): -2.5142741
• Log P: 2.0431595
• Molar Refractivity: 91.7107 cm^3
• Polarizability: 35.78474 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: 2.3
• LOG S: -2.44
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6