(1R,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 327552
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C17H25N3O3/c1-22-8-7-19-10-13-3-4-15(19)12-20(11-13)17(21)14-5-6-18-16(9-14)23-2/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: BEODMNYGBHBSFW-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-(2-methoxyisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.87
• LOG S: -2.27
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 88.4646 cm^3
• Polarizability: 33.97793 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.718401
• LogD (pH = 7.4): 0.05453157
• Log P: 0.8605823