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

• ChemBase ID: 546622
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1c(nns1)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1snnc1C
• InChI: InChI=1S/C20H26N4OS/c1-13-18(26-22-21-13)12-24-11-16(15-5-3-4-6-17(15)25-2)20-19(24)14-7-9-23(20)10-8-14/h3-6,14,16,19-20H,7-12H2,1-2H3/t16-,19-,20-/m1/s1
• InChIKey: MXLBIKAXWGCIGI-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2-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,3S,6R)-3-(2-methoxyphenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6619822
• LogD (pH = 7.4): 1.0039008
• Log P: 2.5464969
• Molar Refractivity: 104.7858 cm^3
• Polarizability: 40.328793 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