6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 532335
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C22H25N3O3/c1-28-16-7-5-14(6-8-16)17-13-25(22(27)18-3-2-4-19(26)23-18)20-15-9-11-24(12-10-15)21(17)20/h2-8,15,17,20-21H,9-13H2,1H3,(H,23,26)/t17-,20+,21+/m0/s1
• InChIKey: JMDJSFOAELSWHN-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.587257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.60652
• LogD (pH = 7.4): 0.16475424
• Log P: 0.9046062
• Molar Refractivity: 108.4777 cm^3
• Polarizability: 41.01601 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.79
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3