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

• ChemBase ID: 571436
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4O2S/c1-12-19(27-22-21-12)20(25)24-11-16(13-3-5-15(26-2)6-4-13)18-17(24)14-7-9-23(18)10-8-14/h3-6,14,16-18H,7-11H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: XIRLGOYLESDSTD-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12770993
• LogD (pH = 7.4): 1.6596367
• Log P: 1.9030926
• Molar Refractivity: 105.1149 cm^3
• Polarizability: 39.91929 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -3.63
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3