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

• ChemBase ID: 855749
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCOC)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O2/c1-23-12-4-9-22-14-18(16-5-3-6-17(13-16)24-2)20-19(22)15-7-10-21(20)11-8-15/h3,5-6,13,15,18-20H,4,7-12,14H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: PVCYRPZXTUODAZ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7407242
• LogD (pH = 7.4): -0.6783176
• Log P: 1.9824609
• Molar Refractivity: 97.4085 cm^3
• Polarizability: 38.272194 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.58
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6