3-({[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](cyclopropyl)amino}methyl)phenol

• ChemBase ID: 701316
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C1CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H22N2O/c19-13-3-1-2-11(6-13)9-18(12-4-5-12)10-16-14-7-17-8-15(14)16/h1-3,6,12,14-17,19H,4-5,7-10H2/t14-,15+,16+
• InChIKey: UNYDPZFWDIMCLE-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](cyclopropyl)amino}methyl)phenol
• IUPAC Traditional name: 3-({[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](cyclopropyl)amino}methyl)phenol
• Synonyms: 3-{[[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl](cyclopropyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.770622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.951429
• LogD (pH = 7.4): -3.0782168
• Log P: 0.2552937
• Molar Refractivity: 76.7062 cm^3
• Polarizability: 30.223934 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -0.68
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5