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

• ChemBase ID: 575959
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CCCCC1
• InChI: InChI=1S/C23H30N2O3/c26-23(16-4-2-1-3-5-16)25-13-18(17-6-7-19-20(12-17)28-14-27-19)22-21(25)15-8-10-24(22)11-9-15/h6-7,12,15-16,18,21-22H,1-5,8-11,13-14H2/t18-,21+,22+/m0/s1
• InChIKey: PQNBOYYHXADRGD-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7695811
• LogD (pH = 7.4): 2.5101767
• Log P: 3.0907779
• Molar Refractivity: 106.2767 cm^3
• Polarizability: 42.07503 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -5.55
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2