(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(oxane-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 538496
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(=O)C2CCOCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C22H30N2O2/c25-22(17-7-9-26-10-8-17)24-14-16-5-6-20(24)15-23(13-16)21-11-18-3-1-2-4-19(18)12-21/h1-4,16-17,20-21H,5-15H2/t16-,20+/m0/s1
• InChIKey: BPAQMVOGCZRFRR-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(oxane-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(oxane-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.14948 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8582074
• LogD (pH = 7.4): 0.7100898
• Log P: 2.368065
• Molar Refractivity: 103.2289 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.22