(1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 597477
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H22FN3O/c1-11-15-7-13(19)4-6-16(15)20-17(11)10-22-8-12-3-5-14(9-22)21(2)18(12)23/h4,6-7,12,14,20H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: AZDQHAAVQLMRDK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19760965
• LogD (pH = 7.4): 1.8931967
• Log P: 2.3471987
• Molar Refractivity: 88.367 cm^3
• Polarizability: 34.790043 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -3.29
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2