1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 852508
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-23-10-8-17(11-20(23)26)21(27)25-13-16-6-7-19(15-25)24(12-16)14-18-5-3-4-9-22-18/h3-5,8-11,16,19H,2,6-7,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: SINRHSSEHWZZMR-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.97986406
• LogD (pH = 7.4): 0.48266026
• Log P: 0.6782876
• Molar Refractivity: 105.1104 cm^3
• Polarizability: 40.16681 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -1.96
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4