(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[1-(propan-2-yl)piperidin-4-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 465039
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H35N3O2/c1-16(2)25-11-7-19(8-12-25)27-14-20(18-3-4-21-22(13-18)29-15-28-21)24-23(27)17-5-9-26(24)10-6-17/h3-4,13,16-17,19-20,23-24H,5-12,14-15H2,1-2H3/t20-,23+,24+/m0/s1
• InChIKey: CNMJFOIVCFOAHA-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3309069
• LogD (pH = 7.4): -1.1780828
• Log P: 2.5505705
• Molar Refractivity: 115.4218 cm^3
• Polarizability: 45.688587 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -4.05
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 3