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

• ChemBase ID: 865434
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O2S/c1-13-22-16(11-27-13)9-24-10-17(15-2-3-18-19(8-15)26-12-25-18)21-20(24)14-4-6-23(21)7-5-14/h2-3,8,11,14,17,20-21H,4-7,9-10,12H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: AFANYCVDZXCROU-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76640093
• LogD (pH = 7.4): 0.98265976
• Log P: 2.3381839
• Molar Refractivity: 104.5428 cm^3
• Polarizability: 41.124466 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: 2.42
• LOG S: -3.06
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3