(1R,2R,6S,7S)-4-(dimethyl-1,3-thiazole-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 833847
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)nc(sc1C)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C15H20N2OS/c1-8-14(16-9(2)19-8)15(18)17-6-12-10-3-4-11(5-10)13(12)7-17/h10-13H,3-7H2,1-2H3/t10-,11+,12-,13+
• InChIKey: IFOVQQKUPKRRLZ-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3116906
• LogD (pH = 7.4): 2.3117049
• Log P: 2.311705
• Molar Refractivity: 75.8412 cm^3
• Polarizability: 28.879593 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.62
• LOG S: -2.6
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1