(1S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 365873
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(Cc2cc3c(OCCO3)cc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H22N2O2/c1-4-15-16(20-8-7-19-15)9-12(1)10-18-6-5-13-2-3-14(11-18)17-13/h1,4,9,13-14,17H,2-3,5-8,10-11H2/t13-,14+/m1/s1
• InChIKey: HUKHLPDNHGWSHI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2216434
• LogD (pH = 7.4): -1.6159946
• Log P: 1.477138
• Molar Refractivity: 78.0603 cm^3
• Polarizability: 30.959637 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.71
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2