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

• ChemBase ID: 852382
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(c2nc(cs2)CO)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1scc(n1)CO
• InChI: InChI=1S/C20H25N3O2S/c1-25-17-5-3-2-4-15(17)16-10-23(20-21-14(11-24)12-26-20)18-13-6-8-22(9-7-13)19(16)18/h2-5,12-13,16,18-19,24H,6-11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: SOYFQPCQRWMFBS-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2R,3R,6R)-3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1585573
• LogD (pH = 7.4): 1.6150755
• Log P: 2.5177617
• Molar Refractivity: 102.9735 cm^3
• Polarizability: 39.647873 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.22
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4