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

• ChemBase ID: 840675
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O3/c1-27-19-5-3-17(4-6-19)20-14-26(23-18-8-10-25(11-9-18)24(20)23)13-16-2-7-21-22(12-16)29-15-28-21/h2-7,12,18,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: SZHXLZOCNZRJKQ-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37391886
• LogD (pH = 7.4): 0.9965363
• Log P: 3.3171833
• Molar Refractivity: 111.8791 cm^3
• Polarizability: 44.10457 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