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

• ChemBase ID: 473163
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2c(O)cncc2)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1O
• InChI: InChI=1S/C22H25N3O3/c1-28-16-4-2-3-15(11-16)18-13-25(22(27)17-5-8-23-12-19(17)26)20-14-6-9-24(10-7-14)21(18)20/h2-5,8,11-12,14,18,20-21,26H,6-7,9-10,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: QOHFRUPNFLWXRB-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1538787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07250238
• LogD (pH = 7.4): 1.4707968
• Log P: 1.4201386
• Molar Refractivity: 106.2653 cm^3
• Polarizability: 40.898193 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.9
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3