1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 344334
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H26N2O3/c1-13(23)21-10-14-6-7-17(12-21)22(11-14)20(24)18-8-15-4-3-5-16(15)9-19(18)25-2/h8-9,14,17H,3-7,10-12H2,1-2H3/t14-,17+/m0/s1
• InChIKey: AMVKAJSEJMZZMV-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7653522
• LogD (pH = 7.4): 1.7653526
• Log P: 1.7653526
• Molar Refractivity: 96.4169 cm^3
• Polarizability: 36.654755 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.35