(1S,6R)-9-(1,5-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 365759
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n(c2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H23N3O/c1-12-3-6-16-13(9-12)10-17(20(16)2)18(22)21-14-4-5-15(21)11-19-8-7-14/h3,6,9-10,14-15,19H,4-5,7-8,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QMKUCLNOQNSTBW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1,5-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(1,5-dimethylindole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(1,5-dimethyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8505911
• LogD (pH = 7.4): 0.7469171
• Log P: 2.0764618
• Molar Refractivity: 88.3339 cm^3
• Polarizability: 34.875217 Å^3
• Polar Surface Area: 37.27 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: 1.11
• LOG S: -2.32
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1