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

• ChemBase ID: 688306
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O3/c1-28-18-5-3-2-4-16(18)17-13-25(22(27)15-6-7-19(26)23-12-15)20-14-8-10-24(11-9-14)21(17)20/h2-7,12,14,17,20-21H,8-11,13H2,1H3,(H,23,26)/t17-,20-,21-/m1/s1
• InChIKey: JDCCOZWZCOWABK-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6464959
• LogD (pH = 7.4): 0.12243641
• Log P: 0.8716324
• Molar Refractivity: 107.1716 cm^3
• Polarizability: 41.01619 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