1-[(1R,5S,6R)-6-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

• ChemBase ID: 477248
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(C(=O)COC)CCC1)CN(C2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCCN(CC1)C(=O)COC
• InChI: InChI=1S/C18H31N3O3/c1-3-5-17(22)21-11-15-14(16(15)12-21)10-19-6-4-7-20(9-8-19)18(23)13-24-2/h14-16H,3-13H2,1-2H3/t14-,15-,16+
• InChIKey: HMBZZOUCQSHTAE-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824842
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5483317
• LogD (pH = 7.4): -1.8115476
• Log P: -0.6134903
• Molar Refractivity: 93.3354 cm^3
• Polarizability: 36.349434 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.06
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6