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

• ChemBase ID: 712477
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(=O)c2nc(sc2)NC)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H24N4O2S/c1-21-20-22-16(11-27-20)19(26)24-10-15(13-3-2-4-14(25)9-13)18-17(24)12-5-7-23(18)8-6-12/h2-4,9,11-12,15,17-18,25H,5-8,10H2,1H3,(H,21,22)/t15-,17+,18+/m0/s1
• InChIKey: UQWJPEQSMDTPRB-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10918688
• LogD (pH = 7.4): 1.6020924
• Log P: 1.9514594
• Molar Refractivity: 106.4625 cm^3
• Polarizability: 40.058754 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.93
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3