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

• ChemBase ID: 689886
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N2O3/c1-13(2)9-19(24)23-11-16(15-3-4-17-18(10-15)26-12-25-17)21-20(23)14-5-7-22(21)8-6-14/h3-4,10,13-14,16,20-21H,5-9,11-12H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: CIKMNSCQOOHZBV-ZLGUVYLKSA-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]-3-methylbutan-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]-3-methylbutan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-methylbutanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.03488807
• LogD (pH = 7.4): 1.7856556
• Log P: 2.4093993
• Molar Refractivity: 98.851 cm^3
• Polarizability: 39.12083 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: 3.52
• LOG S: -4.8
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3