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

• ChemBase ID: 338447
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C22H28N2O3/c25-22(15-3-1-2-4-15)24-12-17(16-5-6-18-19(11-16)27-13-26-18)21-20(24)14-7-9-23(21)10-8-14/h5-6,11,14-15,17,20-21H,1-4,7-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: HIMKWCLRKSKMAO-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32501307
• LogD (pH = 7.4): 2.065608
• Log P: 2.6462092
• Molar Refractivity: 101.6757 cm^3
• Polarizability: 40.23478 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: 3.6
• LOG S: -4.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2