1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 657631
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H22N2OS/c1-9-15(20-10(2)17-9)6-16(19)18-7-13-11-3-4-12(5-11)14(13)8-18/h11-14H,3-8H2,1-2H3/t11-,12+,13-,14+
• InChIKey: XRFYYOBTMCAVDQ-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5220888
• LogD (pH = 7.4): 1.5239452
• Log P: 1.5239689
• Molar Refractivity: 79.5839 cm^3
• Polarizability: 30.909306 Å^3
• Polar Surface Area: 33.2 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: 2.62
• LOG S: -3.56
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2