2-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)amino}ethan-1-ol

• ChemBase ID: 443711
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1ccccc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H22N2O/c18-7-6-17(10-12-4-2-1-3-5-12)11-15-13-8-16-9-14(13)15/h1-5,13-16,18H,6-11H2/t13-,14+,15+
• InChIKey: IPTVCWQIRZJKNZ-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](benzyl)amino}ethanol
• Synonyms: 2-[[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl](benzyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.9019465
• LogD (pH = 7.4): -4.450988
• Log P: 0.7059819
• Molar Refractivity: 73.8064 cm^3
• Polarizability: 29.13114 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -1.26
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6