(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(cyclobutylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 721762
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O2/c1-2-14(3-1)11-23-12-17(16-4-5-18-19(10-16)25-13-24-18)21-20(23)15-6-8-22(21)9-7-15/h4-5,10,14-15,17,20-21H,1-3,6-9,11-13H2/t17-,20-,21-/m1/s1
• InChIKey: WTCGQEOCRHASDE-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(cyclobutylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(cyclobutylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(cyclobutylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6864233
• LogD (pH = 7.4): 0.105544254
• Log P: 2.9755273
• Molar Refractivity: 97.3463 cm^3
• Polarizability: 38.632774 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.66
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3