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

• ChemBase ID: 716445
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C21H26N2O3/c24-19(9-13-1-2-13)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,1-2,5-9,11-12H2/t16-,20-,21-/m1/s1
• InChIKey: GFFSGKXSEADTRZ-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42883784
• LogD (pH = 7.4): 1.3219297
• Log P: 1.9456733
• Molar Refractivity: 97.0488 cm^3
• Polarizability: 38.3951 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: 3.01
• LOG S: -4.36
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3