(1R,5S,6S)-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 591420
• Molecular Formular: C17H26N4
• Molecular Mass: 286.41514
• Monoisotopic Mass: 286.21574685
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H26N4/c1-3-14(9-18-4-1)12-20-5-2-6-21(8-7-20)13-17-15-10-19-11-16(15)17/h1,3-4,9,15-17,19H,2,5-8,10-13H2/t15-,16+,17+
• InChIKey: OIPCSVVSOJHXHS-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.652182
• LogD (pH = 7.4): -5.207015
• Log P: 0.08549083
• Molar Refractivity: 86.2727 cm^3
• Polarizability: 33.93907 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: 0.54
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4