(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 704509
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ncsc1
• Canonical SMILES: c1scc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O2S/c1-2-17-18(25-12-24-17)7-14(1)16-9-23(8-15-10-26-11-21-15)19-13-3-5-22(6-4-13)20(16)19/h1-2,7,10-11,13,16,19-20H,3-6,8-9,12H2/t16-,19-,20-/m1/s1
• InChIKey: UNGBNMDCLBJUIO-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.80714107
• LogD (pH = 7.4): 0.9555231
• Log P: 2.2151191
• Molar Refractivity: 100.1021 cm^3
• Polarizability: 39.36634 Å^3
• Polar Surface Area: 37.83 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: 1.76
• LOG S: -2.39
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3