{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 538053
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(c2nc(cs2)CO)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: OCc1csc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3S/c24-9-14-10-27-20(21-14)23-8-15(13-1-2-16-17(7-13)26-11-25-16)19-18(23)12-3-5-22(19)6-4-12/h1-2,7,10,12,15,18-19,24H,3-6,8-9,11H2/t15-,18+,19+/m0/s1
• InChIKey: XHRDKNRTPKPFHO-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2418367
• LogD (pH = 7.4): 1.5290323
• Log P: 2.2986665
• Molar Refractivity: 102.2772 cm^3
• Polarizability: 39.621487 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.28
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 3