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

• ChemBase ID: 446156
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCOC)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C19H28N2O2/c1-22-12-11-21-13-16(15-5-3-4-6-17(15)23-2)19-18(21)14-7-9-20(19)10-8-14/h3-6,14,16,18-19H,7-13H2,1-2H3/t16-,18+,19+/m0/s1
• InChIKey: KGJVVAGRIDFWCP-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6645389
• LogD (pH = 7.4): -0.2397694
• Log P: 1.9225011
• Molar Refractivity: 92.5431 cm^3
• Polarizability: 36.429253 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.07
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5