N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

• ChemBase ID: 713458
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N(Cc1ccccn1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-2-7-15(8-3-1)21(12-14-6-4-5-9-20-14)13-18-16-10-19-11-17(16)18/h4-6,9,15-19H,1-3,7-8,10-13H2/t16-,17+,18+
• InChIKey: PJLHPQYVZNNCDI-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• IUPAC Traditional name: N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• Synonyms: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5030193
• LogD (pH = 7.4): -2.952114
• Log P: 2.059154
• Molar Refractivity: 85.8492 cm^3
• Polarizability: 34.263477 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -0.95
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5