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

• ChemBase ID: 410219
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(=O)c2nc(sc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C21H25N3O2S/c1-13-22-18(12-27-13)21(25)24-11-17(15-4-3-5-16(10-15)26-2)20-19(24)14-6-8-23(20)9-7-14/h3-5,10,12,14,17,19-20H,6-9,11H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: UIBIOCJHMRWMNF-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.030841952
• LogD (pH = 7.4): 1.7379657
• Log P: 2.2182531
• Molar Refractivity: 105.7184 cm^3
• Polarizability: 40.743748 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: 1.76
• LOG S: -3.5
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3