(1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 749125
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc2c([nH]cc2)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H25N3O2/c1-24-9-8-22-17-4-3-16(19(22)23)12-21(13-17)11-14-2-5-18-15(10-14)6-7-20-18/h2,5-7,10,16-17,20H,3-4,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: OXNPMGSFCITKSD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68126714
• LogD (pH = 7.4): 1.074565
• Log P: 1.7240988
• Molar Refractivity: 94.2754 cm^3
• Polarizability: 37.762897 Å^3
• Polar Surface Area: 48.57 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: 1.51
• LOG S: -2.88
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5