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

• ChemBase ID: 509592
• 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)c1c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O3/c1-28-17-5-2-14(3-6-17)18-13-25(22(27)16-4-7-19(26)23-12-16)20-15-8-10-24(11-9-15)21(18)20/h2-7,12,15,18,20-21H,8-11,13H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: XVWATWXHSJXUQZ-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(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: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(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: 10.589283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8475368
• LogD (pH = 7.4): -0.076100506
• Log P: 0.8716324
• Molar Refractivity: 107.1716 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