8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858943
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c(onc1C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H28N4O4/c1-13-15(14(2)26-19-13)11-16(23)21-7-5-18(6-8-21)12-22(17(24)25-18)10-9-20(3)4/h5-12H2,1-4H3
• InChIKey: SUFPBLCSTHGTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylisoxazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.261147
• LogD (pH = 7.4): -1.505268
• Log P: -0.4092396
• 摩尔折射率: 97.45 cm^3
• 极化性: 37.028996 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 5