(1S,6R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 525140
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C2CCN(c3cc4c(OCO4)cc3)CC2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)N1CCC(CC1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C19H27N3O2/c1-2-15-12-22(8-5-14(1)20-15)16-6-9-21(10-7-16)17-3-4-18-19(11-17)24-13-23-18/h3-4,11,14-16,20H,1-2,5-10,12-13H2/t14-,15+/m1/s1
• InChIKey: OKYPCRNZKPJIAP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1617966
• LogD (pH = 7.4): -1.5202564
• Log P: 1.7806922
• Molar Refractivity: 94.2068 cm^3
• Polarizability: 36.895466 Å^3
• Polar Surface Area: 36.97 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: 2.1
• LOG S: -2.39
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 2