(2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 693481
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(Cl)cnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-28-18-4-2-14(3-5-18)19-13-26(22(27)16-10-17(23)12-24-11-16)20-15-6-8-25(9-7-15)21(19)20/h2-5,10-12,15,19-21H,6-9,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: OMSKIRBWIBZZKB-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-5-[(5-chloropyridin-3-yl)carbonyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.014149028
• LogD (pH = 7.4): 1.7481108
• Log P: 2.4369175
• Molar Refractivity: 109.0892 cm^3
• Polarizability: 42.177837 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.46
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3