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

• ChemBase ID: 692179
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c([nH]cc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O/c27-23-20-7-8-21(26(23)14-17-4-2-1-3-5-17)16-25(15-20)13-18-6-9-22-19(12-18)10-11-24-22/h1-6,9-12,20-21,24H,7-8,13-16H2/t20-,21+/m0/s1
• InChIKey: NRXYLQQQQXKWBF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73438066
• LogD (pH = 7.4): 2.5027382
• Log P: 3.4955475
• Molar Refractivity: 107.8445 cm^3
• Polarizability: 43.034676 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.55
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4