(1S,5R)-6-benzyl-3-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 426259
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)cn(c2c1cccc2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-25-16-21(20-9-5-6-10-22(20)25)24(29)26-14-18-11-12-19(15-26)27(23(18)28)13-17-7-3-2-4-8-17/h2-10,16,18-19H,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: SSGLBWDAFPZERF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.075819
• LogD (pH = 7.4): 3.0758193
• Log P: 3.0758193
• Molar Refractivity: 113.0703 cm^3
• Polarizability: 44.219757 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.17
• LOG S: -3.88
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3