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

• ChemBase ID: 615757
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O3/c1-27-19-5-2-16(3-6-19)13-26-14-20(18-4-7-21-22(12-18)29-15-28-21)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,17,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: DVWAISVTHTWIGF-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2737689
• LogD (pH = 7.4): 1.0194715
• Log P: 3.3171833
• Molar Refractivity: 111.8791 cm^3
• Polarizability: 44.104816 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -4.0
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4