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

• ChemBase ID: 695838
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-15-20(16(2)28-23-15)14-24-10-18-3-5-19(13-24)25(12-18)11-17-4-6-21-22(9-17)27-8-7-26-21/h4,6,9,18-19H,3,5,7-8,10-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: NPLGOEPCOGQBCU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.90010154
• LogD (pH = 7.4): 0.76457065
• Log P: 2.264931
• Molar Refractivity: 109.2254 cm^3
• Polarizability: 41.902332 Å^3
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -2.71
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 4