2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 549945
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c25-19(11-15-3-7-21-8-4-15)24-13-16-1-2-18(24)14-23(12-16)20(26)17-5-9-22-10-6-17/h3-10,16,18H,1-2,11-14H2/t16-,18+/m0/s1
• InChIKey: KTYMFBGOEJDPEM-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-3-isonicotinoyl-6-(pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1981597
• LogD (pH = 7.4): 0.3126131
• Log P: 0.31433326
• Molar Refractivity: 97.4806 cm^3
• Polarizability: 37.288227 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: -0.5
• LOG S: -1.34
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3