2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(thiophen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 553798
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Cc2sccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Cc1cccs1
• InChI: InChI=1S/C20H25N3O3S/c1-14-17(15(2)26-21-14)12-23-13-20(11-19(23)25)5-7-22(8-6-20)18(24)10-16-4-3-9-27-16/h3-4,9H,5-8,10-13H2,1-2H3
• InChIKey: COGJSECGSGVDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(thiophen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(thiophen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-thienylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.024167
• LogD (pH = 7.4): 1.0242091
• Log P: 1.0242097
• 摩尔折射率: 104.228 cm^3
• 极化性: 39.354443 Å^3
• 极化表面积: 66.65 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: 1.52
• LOG S: -3.32
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4