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

• ChemBase ID: 567517
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O2/c1-16-3-4-18(11-17(16)2)13-27-14-21(20-5-6-22-23(12-20)29-15-28-22)25-24(27)19-7-9-26(25)10-8-19/h3-6,11-12,19,21,24-25H,7-10,13-15H2,1-2H3/t21-,24+,25+/m0/s1
• InChIKey: DKOXJBMKLQPTBG-FTBPSBKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84601885
• LogD (pH = 7.4): 1.8372937
• Log P: 4.501697
• Molar Refractivity: 115.4983 cm^3
• Polarizability: 45.130253 Å^3
• Polar Surface Area: 24.94 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: 4.46
• LOG S: -4.85
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3