2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5-dimethyl-1H-indole

• ChemBase ID: 458799
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H22N2O/c1-11-6-7-16-15(8-11)12(2)17(19-16)18(21)20-10-13-4-3-5-14(20)9-13/h6-8,13-14,19H,3-5,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: IPEYZOQBBSNKAF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-3,5-dimethyl-1H-indole
• Synonyms: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-3,5-dimethyl-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• H Acceptors: 1
• H Donor: 1
• Log P: 2.33
• LOG S: -3.25

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.742773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.562986
• LogD (pH = 7.4): 3.5629857
• Log P: 3.562986
• Molar Refractivity: 85.1294 cm^3
• Polarizability: 33.356823 Å^3
• Polar Surface Area: 36.1 Å^2