(1S,5R)-6-benzyl-3-[(3-chloro-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 488556
• Molecular Formular: C23H24ClN3O
• Molecular Mass: 393.90916
• Monoisotopic Mass: 393.16079008
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C23H24ClN3O/c24-22-19-8-4-5-9-20(19)25-21(22)15-26-13-17-10-11-18(14-26)27(23(17)28)12-16-6-2-1-3-7-16/h1-9,17-18,25H,10-15H2/t17-,18+/m0/s1
• InChIKey: ABHBCIWQRFOAAM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7621075
• LogD (pH = 7.4): 3.4881825
• Log P: 4.0195932
• Molar Refractivity: 112.5268 cm^3
• Polarizability: 44.877785 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: 3.79
• LOG S: -5.31
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4