7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 395477
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(cs1)CCN1C(=O)CCC2(C1)COCC2)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1csc(n1)c1cccnc1)COCC2
• InChI: InChI=1S/C18H21N3O2S/c22-16-3-5-18(6-9-23-13-18)12-21(16)8-4-15-11-24-17(20-15)14-2-1-7-19-10-14/h1-2,7,10-11H,3-6,8-9,12-13H2
• InChIKey: SJEIOLHRELIQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2172198
• LogD (pH = 7.4): 1.2291255
• Log P: 1.2292799
• 摩尔折射率: 102.3625 cm^3
• 极化性: 36.35213 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4