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

• ChemBase ID: 702493
• 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)c1ncccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c25-16-5-3-4-15(12-16)17-13-24(21(26)18-6-1-2-9-22-18)19-14-7-10-23(11-8-14)20(17)19/h1-6,9,12,14,17,19-20,25H,7-8,10-11,13H2/t17-,19+,20+/m0/s1
• InChIKey: IAGVIQAOMQPRLL-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20918325
• LogD (pH = 7.4): 1.5189728
• Log P: 1.9140295
• Molar Refractivity: 99.4301 cm^3
• Polarizability: 38.378212 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: 1.35
• LOG S: -2.32
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2