N,4-dimethyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 564197
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: N1(C(=O)c2c(nc(s2)NC)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4OS/c1-13-19(27-21(22-2)23-13)20(26)25-12-16(14-6-4-3-5-7-14)18-17(25)15-8-10-24(18)11-9-15/h3-7,15-18H,8-12H2,1-2H3,(H,22,23)/t16-,17-,18-/m1/s1
• InChIKey: FFXUKOBGTBPTFF-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.835788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.048335105
• LogD (pH = 7.4): 1.695362
• Log P: 2.287847
• Molar Refractivity: 109.2292 cm^3
• Polarizability: 41.196136 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.51
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3