(2R,3R,6R)-5-cyclopentyl-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 473436
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C1CCCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O/c1-24-19-9-5-4-8-17(19)18-14-23(16-6-2-3-7-16)20-15-10-12-22(13-11-15)21(18)20/h4-5,8-9,15-16,18,20-21H,2-3,6-7,10-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XBKALDXMHABHQC-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4447459
• LogD (pH = 7.4): -0.06932899
• Log P: 3.3241785
• Molar Refractivity: 97.9128 cm^3
• Polarizability: 38.710644 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -3.6
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3