1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 456978
• Molecular Formular: C16H21NOS
• Molecular Mass: 275.40904
• Monoisotopic Mass: 275.1343853
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1cccs1
• InChI: InChI=1S/C16H21NOS/c18-16(8-13-2-1-7-19-13)17-9-14-11-3-4-12(6-5-11)15(14)10-17/h1-2,7,11-12,14-15H,3-6,8-10H2/t11-,12+,14-,15+
• InChIKey: BPGXDFQHXSZMDD-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2-thienylacetyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8357518
• LogD (pH = 7.4): 2.8357518
• Log P: 2.8357518
• Molar Refractivity: 77.0501 cm^3
• Polarizability: 30.097734 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.52
• LOG S: -4.21
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2