3-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-chlorophenyl)methyl]amino}propan-1-ol

• ChemBase ID: 463176
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(cc1)Cl)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H23ClN2O/c17-13-4-2-12(3-5-13)10-19(6-1-7-20)11-16-14-8-18-9-15(14)16/h2-5,14-16,18,20H,1,6-11H2/t14-,15+,16+
• InChIKey: DCXZGCYVDDEDFJ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-chlorophenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-chlorophenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl](4-chlorobenzyl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.248147
• LogD (pH = 7.4): -3.8250618
• Log P: 1.3699863
• Molar Refractivity: 83.4766 cm^3
• Polarizability: 32.815292 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -1.87
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7