2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 584483
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-25-9-8-22-12-15-6-7-17(22)14-23(13-15)20(24)10-16-11-21-19-5-3-2-4-18(16)19/h2-5,11,15,17,21H,6-10,12-14H2,1H3/t15-,17-/m1/s1
• InChIKey: OIKGUFREHQMQLS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-(1H-indol-3-ylacetyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0965447
• LogD (pH = 7.4): 0.66503865
• Log P: 1.7203958
• Molar Refractivity: 98.9827 cm^3
• Polarizability: 39.609425 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: 1.8
• LOG S: -3.23
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5