(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 362318
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-2-18-10-16(7-9-23-18)21(27)25-13-15-5-6-19(25)14-24(12-15)20(26)17-4-3-8-22-11-17/h3-4,7-11,15,19H,2,5-6,12-14H2,1H3/t15-,19+/m0/s1
• InChIKey: ZRCSLWLMTMITPA-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1512328
• LogD (pH = 7.4): 1.1658851
• Log P: 1.1660739
• Molar Refractivity: 102.6476 cm^3
• Polarizability: 38.840443 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.19
• LOG S: -3.0
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3