1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylbutan-1-one

• ChemBase ID: 547329
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-4-22(2,3)21(25)24-12-16(15-5-6-17-18(11-15)27-13-26-17)20-19(24)14-7-9-23(20)10-8-14/h5-6,11,14,16,19-20H,4,7-10,12-13H2,1-3H3/t16-,19+,20+/m0/s1
• InChIKey: GRCWNSLAJOUXAB-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9481334
• LogD (pH = 7.4): 2.6780417
• Log P: 3.2213807
• Molar Refractivity: 103.3779 cm^3
• Polarizability: 40.961365 Å^3
• Polar Surface Area: 42.01 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: 3.87
• LOG S: -5.21
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3