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

• ChemBase ID: 821415
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(C)C
• Canonical SMILES: CC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H26N2O2/c1-12(2)21-10-15(14-3-4-16-17(9-14)23-11-22-16)19-18(21)13-5-7-20(19)8-6-13/h3-4,9,12-13,15,18-19H,5-8,10-11H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: HWYWZKYTWAXPDB-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(propan-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-isopropyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.88
• LOG S: -2.94
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 89.9707 cm^3
• Polarizability: 35.67775 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1626831
• LogD (pH = 7.4): 7.9539913E-4
• Log P: 2.5237644