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

• ChemBase ID: 671518
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCOC)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O2/c1-22-11-10-21-13-17(15-4-3-5-16(12-15)23-2)19-18(21)14-6-8-20(19)9-7-14/h3-5,12,14,17-19H,6-11,13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: UTZNRNUOELXYNO-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6731611
• LogD (pH = 7.4): -0.26548997
• Log P: 1.9225011
• Molar Refractivity: 92.5431 cm^3
• Polarizability: 36.4283 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