(1R,2S,6R,7S)-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 739115
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H24N2OS/c1-3-15-16(21-10(2)18-15)17(20)19-8-13-11-4-5-12(7-6-11)14(13)9-19/h11-14H,3-9H2,1-2H3/t11-,12+,13-,14+
• InChIKey: WQSLDWKLNBDGLW-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.688831
• LogD (pH = 7.4): 2.6889071
• Log P: 2.688908
• Molar Refractivity: 84.7604 cm^3
• Polarizability: 32.55258 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.71
• LOG S: -3.73
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0