(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 612846
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H30N4O/c1-4-17-5-7-19(22-9-17)12-25-11-18-6-8-20(25)13-24(10-18)14-21-15(2)23-26-16(21)3/h5,7,9,18,20H,4,6,8,10-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: CXZAMDRIYYUQSA-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5152636
• LogD (pH = 7.4): 1.218656
• Log P: 2.573588
• Molar Refractivity: 105.2311 cm^3
• Polarizability: 40.30229 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -1.06
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5