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

• ChemBase ID: 749329
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C22H25N3O2/c1-14-4-6-15(7-5-14)18-13-25(22(27)17-3-2-10-23-21(17)26)19-16-8-11-24(12-9-16)20(18)19/h2-7,10,16,18-20H,8-9,11-13H2,1H3,(H,23,26)/t18-,19-,20-/m1/s1
• InChIKey: PMZSSUMSZRMABN-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87287456
• LogD (pH = 7.4): 2.644543
• Log P: 3.351294
• Molar Refractivity: 105.1568 cm^3
• Polarizability: 40.14428 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: 1.63
• LOG S: -3.24
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2