(1R,2S,6R,7S)-4-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 626850
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: N1(c2c(C(=O)c3nccs3)cccn2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)c1nccs1
• InChI: InChI=1S/C19H21N3OS/c23-17(19-21-8-9-24-19)14-2-1-7-20-18(14)22-10-15-12-3-4-13(6-5-12)16(15)11-22/h1-2,7-9,12-13,15-16H,3-6,10-11H2/t12-,13+,15-,16+
• InChIKey: HQSKTXBHAJVRDF-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: {2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-3-pyridinyl}(1,3-thiazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4881756
• LogD (pH = 7.4): 3.6231833
• Log P: 3.6252322
• Molar Refractivity: 95.0833 cm^3
• Polarizability: 36.246788 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.75
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3