(1R,2R,6S,7S)-4-(4-phenyl-1,3-thiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 362524
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1(N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)nc(cs1)c1ccccc1
• Canonical SMILES: C1C[C@H]2O[C@@H]1[C@H]1[C@@H]2CN(C1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N2OS/c1-2-4-11(5-3-1)14-10-21-17(18-14)19-8-12-13(9-19)16-7-6-15(12)20-16/h1-5,10,12-13,15-16H,6-9H2/t12-,13+,15+,16-
• InChIKey: DLHYGSAOBJAGAH-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(4-phenyl-1,3-thiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(4-phenyl-1,3-thiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(4-phenyl-1,3-thiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4897602
• LogD (pH = 7.4): 3.4899404
• Log P: 3.4899426
• Molar Refractivity: 83.4478 cm^3
• Polarizability: 33.419617 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.0
• LOG S: -3.08
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2