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

• ChemBase ID: 727750
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(Cl)cnc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-16-8-15(10-23-11-16)21(27)25-12-18(14-2-1-3-17(26)9-14)20-19(25)13-4-6-24(20)7-5-13/h1-3,8-11,13,18-20,26H,4-7,12H2/t18-,19+,20+/m0/s1
• InChIKey: PHPYHTKYVSYVNT-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.016027734
• LogD (pH = 7.4): 1.7425636
• Log P: 2.1326723
• Molar Refractivity: 104.6069 cm^3
• Polarizability: 40.26891 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: 2.11
• LOG S: -3.22
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2