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

• ChemBase ID: 818151
• 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)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H22ClN3O2/c22-15-4-5-18(23-11-15)21(27)25-12-17(14-2-1-3-16(26)10-14)20-19(25)13-6-8-24(20)9-7-13/h1-5,10-11,13,17,19-20,26H,6-9,12H2/t17-,19+,20+/m0/s1
• InChIKey: CAFDZMWSAMCMAZ-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4044659
• LogD (pH = 7.4): 2.1303523
• Log P: 2.5186825
• Molar Refractivity: 104.2349 cm^3
• Polarizability: 40.274384 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: 2.36
• LOG S: -3.43
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2