(1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 388044
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-21(2,26-18-10-8-14-5-4-6-15(14)11-18)20(25)23-12-16-7-9-17(13-23)22(3)19(16)24/h8,10-11,16-17H,4-7,9,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: FBZVOWOFGWUCQU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7008526
• LogD (pH = 7.4): 2.7008529
• Log P: 2.7008529
• Molar Refractivity: 99.8545 cm^3
• Polarizability: 38.70689 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -4.03
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3