3-[(2R,3R,6R)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 459140
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-17-5-1-3-15(11-17)18-13-24(21(26)16-4-2-8-22-12-16)19-14-6-9-23(10-7-14)20(18)19/h1-5,8,11-12,14,18-20,25H,6-7,9-10,13H2/t18-,19+,20+/m0/s1
• InChIKey: XMPIKRBLKOSGPY-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62887496
• LogD (pH = 7.4): 1.1090066
• Log P: 1.5261136
• Molar Refractivity: 99.8021 cm^3
• Polarizability: 38.373215 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.07
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2