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

• ChemBase ID: 788153
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1occc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C21H22N2O4/c24-21(17-2-1-9-25-17)23-11-15(14-3-4-16-18(10-14)27-12-26-16)20-19(23)13-5-7-22(20)8-6-13/h1-4,9-10,13,15,19-20H,5-8,11-12H2/t15-,19-,20-/m1/s1
• InChIKey: JAMQQTVALGCNRH-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(furan-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(furan-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(2-furoyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09423575
• LogD (pH = 7.4): 1.5408095
• Log P: 1.8916968
• Molar Refractivity: 98.1359 cm^3
• Polarizability: 38.02788 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -4.26
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 2