(1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 784432
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-16-8-12-5-6-13(10-19-16)20(12)17(22)7-11-9-18-15-4-2-1-3-14(11)15/h1-4,9,12-13,18H,5-8,10H2,(H,19,21)/t12-,13+/m1/s1
• InChIKey: LFAMJCNBKWEMAO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(1H-indol-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8357017
• LogD (pH = 7.4): 0.83570176
• Log P: 0.83570176
• Molar Refractivity: 82.483 cm^3
• Polarizability: 33.059013 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.01
• LOG S: -3.09
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2