1-[(1S,5R)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 314816
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-12-7-13(2)19-18(8-12)14(3)20(22-19)21(26)24-10-16-5-6-17(24)11-23(9-16)15(4)25/h7-8,16-17,22H,5-6,9-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: AYUCRVSRLKKUGA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4743652
• LogD (pH = 7.4): 2.4743655
• Log P: 2.4743657
• Molar Refractivity: 103.1601 cm^3
• Polarizability: 39.98762 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.47
• LOG S: -3.03
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1