(1R,5S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 361515
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O3/c1-18-14-4-3-13(17(18)20)10-19(11-14)9-12-2-5-15-16(8-12)22-7-6-21-15/h2,5,8,13-14H,3-4,6-7,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: MRZQFJQMBWZUEV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2360904
• LogD (pH = 7.4): 0.5221544
• Log P: 1.1854448
• Molar Refractivity: 83.1028 cm^3
• Polarizability: 32.48956 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2