(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-ethenylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 360846
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N2O3/c1-2-16-3-5-18(6-4-16)25(28)27-14-20(19-7-8-21-22(13-19)30-15-29-21)24-23(27)17-9-11-26(24)12-10-17/h2-8,13,17,20,23-24H,1,9-12,14-15H2/t20-,23+,24+/m0/s1
• InChIKey: WJBNAUGKYZVUPO-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3063712
• LogD (pH = 7.4): 3.0335064
• Log P: 3.5681522
• Molar Refractivity: 115.4313 cm^3
• Polarizability: 44.64375 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: 3.31
• LOG S: -4.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3