(1R,5S,6S)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 485383
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-14-5-2-3-6-18(14)21-8-4-7-20(9-10-21)13-17-15-11-19-12-16(15)17/h2-3,5-6,15-17,19H,4,7-13H2,1H3/t15-,16+,17+
• InChIKey: SRAXSYTWOAFOMR-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.638616
• LogD (pH = 7.4): -3.227008
• Log P: 1.9832318
• Molar Refractivity: 89.3567 cm^3
• Polarizability: 34.39069 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -2.27
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3