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

• ChemBase ID: 694631
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccnc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H19N3OS/c22-18(16-10-23-17(20-16)13-2-1-5-19-7-13)21-8-14-11-3-4-12(6-11)15(14)9-21/h1-2,5,7,10-12,14-15H,3-4,6,8-9H2/t11-,12+,14-,15+
• InChIKey: JXDCEIXLMWPFPS-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3381305
• LogD (pH = 7.4): 2.349727
• Log P: 2.3498774
• Molar Refractivity: 99.2889 cm^3
• Polarizability: 34.724346 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.47
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2