1-[(4aR,10bR)-9-{[tris(propan-2-yl)silyl]oxy}-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-4-yl]ethan-1-one

• ChemBase编号: 159297
• 分子式: C23H37NO3Si
• 平均质量: 403.63028
• 单一同位素质量: 403.25427058
• SMILES: C1c2c([C@@H]3[C@@H](C1)N(CCO3)C(=O)C)cc(cc2)O[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: CC(=O)N1CCO[C@H]2[C@H]1CCc1c2cc(cc1)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C23H37NO3Si/c1-15(2)28(16(3)4,17(5)6)27-20-10-8-19-9-11-22-23(21(19)14-20)26-13-12-24(22)18(7)25/h8,10,14-17,22-23H,9,11-13H2,1-7H3/t22-,23-/m1/s1
• InChIKey: XZZQCTZCKHVBLF-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,10bR)-9-{[tris(propan-2-yl)silyl]oxy}-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,10bR)-9-[(triisopropylsilyl)oxy]-2H,3H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-4-yl]ethanone
• 别名: N-Acetyl (+)-3,4,4a,5,6,10b-Hexahydro-2H-naphtho[1,2-b][1,4]oxazine-9-ol TIPS Ether; (+)-N-Acetyl 3,4,4a,5,6,10b-Hexahydro-2H-naphtho[1,2-b][1,4]oxazine-9-ol Triisopropylsilyl Ether

登记号

• CAS号: 1034706-81-4
• PubChem SID: 162253432
• PubChem CID: 46780000

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6741996
• LogD (pH = 7.4): 4.6742
• Log P: 4.6742
• 摩尔折射率: 110.6396 cm^3
• 极化性: 45.679295 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A178275

PHNO precursor. Used for the preparation of radiolabeled amines, which are useful in Positron Emission Tomog. (PET) and Single Photon Emission Computed Tomog. (SPECT), and hence, can be utilized for imaging neuro-receptors with radiolabeled agonists.

参考文献

• Seiler, M., et al.: J. Med. Chem., 29, 912 (1986)
• Halldin, et al.: J. Nuclear Med., 36, 1275 (1986)
• Hwang, D., et al.: Nuclear Med. Biol., 27(1986)
• 533 (1986)