(1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 729031
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H23N3O/c1-11-12(2)20-18-13(4-3-5-16(11)18)10-21-14-6-7-15(21)9-19-17(22)8-14/h3-5,14-15,20H,6-10H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: SNDWQWDWNZNKMO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1817021
• LogD (pH = 7.4): 0.07633609
• Log P: 2.2119234
• Molar Refractivity: 88.2934 cm^3
• Polarizability: 35.0895 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.57
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2