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

• ChemBase ID: 601314
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C25H25N3O2/c1-2-4-19-16(3-1)7-10-26-25(19)28-14-20(18-5-6-21-22(13-18)30-15-29-21)24-23(28)17-8-11-27(24)12-9-17/h1-7,10,13,17,20,23-24H,8-9,11-12,14-15H2/t20-,23+,24+/m0/s1
• InChIKey: DMXRYMJQKIXURK-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69264346
• LogD (pH = 7.4): 2.714025
• Log P: 4.0077634
• Molar Refractivity: 115.9086 cm^3
• Polarizability: 45.98809 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -4.89
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2