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

• ChemBase ID: 421941
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nns1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1snnc1C
• InChI: InChI=1S/C20H26N4OS/c1-13-18(26-22-21-13)12-24-11-17(14-3-5-16(25-2)6-4-14)20-19(24)15-7-9-23(20)10-8-15/h3-6,15,17,19-20H,7-12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: QOBDBARQWLYCPI-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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-thiadiazol-5-yl)methyl]-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)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7524282
• LogD (pH = 7.4): 0.85424864
• Log P: 2.5464969
• Molar Refractivity: 104.7858 cm^3
• Polarizability: 40.327263 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.13
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4