3-methyl-8-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 675633
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(noc1CCC(=O)N1CCC2(OC(=O)N(C2)C)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N5O4/c1-22-12-18(26-17(22)25)6-9-23(10-7-18)15(24)5-4-14-20-16(21-27-14)13-3-2-8-19-11-13/h2-3,8,11H,4-7,9-10,12H2,1H3
• InChIKey: OZIFHCUWBJBWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17809875
• LogD (pH = 7.4): 0.18381165
• Log P: 0.18388508
• 摩尔折射率: 106.1444 cm^3
• 极化性: 36.8175 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 4