3-[(2R,3R,6R)-5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 847104
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(=O)c2c(nc(s2)N)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C20H24N4O2S/c1-11-18(27-20(21)22-11)19(26)24-10-15(13-3-2-4-14(25)9-13)17-16(24)12-5-7-23(17)8-6-12/h2-4,9,12,15-17,25H,5-8,10H2,1H3,(H2,21,22)/t15-,16+,17+/m0/s1
• InChIKey: RFBIJCGCSLGSKO-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37556303
• LogD (pH = 7.4): 1.2851069
• Log P: 1.5348912
• Molar Refractivity: 105.7167 cm^3
• Polarizability: 39.98122 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.15
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2