1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase编号: 61460
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: C1CNCCC21N(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCN(C21CCNCC2)c1ccccc1
• InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
• InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC传统名: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• 别名: 1-苯基-1,3,8-三唑螺环[4.5]十烷-4-酮; 1-Phenyl-4-oxo-1,3,8-triazaspiro[4.5]decane; NSC 96918; 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one; 4-Oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decane; 4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane; 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one

登记号

• CAS号: 1021-25-6
• EC号: 213-819-5
• MDL号: MFCD00005977
• Beilstein号: 617685
• PubChem SID: 24887422; 162027201; 24898498
• PubChem CID: 70556

理论计算性质

• Acid pKa: 12.025911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4159174
• LogD (pH = 7.4): -1.523373
• Log P: 0.78648776
• 摩尔折射率: 66.3268 cm^3
• 极化性: 25.634092 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188-191 °C; 188-191°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Htr1a(24473), Htr2a(29595), Htr2c(25187)

产品相关信息

• 纯度: ≥96.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C13H17N3O

详细说明

Toronto Research Chemicals - P337375

1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is a metabolite of long acting neuroleptic agent Fluspirilene (F599800). 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is also a basic metabolite formed from butyrophenone type agents.

参考文献

• Heykants, J.P.P.: Life Sci., 8, 1029 (1969)
• Higashi, Y. et al.: J. Liq. Chrom. Rel. Technol.,