2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 467333
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-15-21(25-14-24-15)13-26-10-16-6-7-18(12-26)27(11-16)22(28)8-17-9-23-20-5-3-2-4-19(17)20/h2-5,9,14,16,18,23H,6-8,10-13H2,1H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: CTXRDBPSGMJGGU-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(1H-indol-3-ylacetyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82290316
• LogD (pH = 7.4): 0.9487912
• Log P: 1.4247457
• Molar Refractivity: 109.9756 cm^3
• Polarizability: 43.406395 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.34
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4