8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 382850
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C(C)C)N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CC(c1onc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18-22-19(23-27-18)24-11-3-7-20(13-24)8-4-17(26)25(14-20)12-16-5-9-21-10-6-16/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
• InChIKey: VZKPAHMLBRJXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2423348
• LogD (pH = 7.4): 2.35032
• Log P: 2.35194
• 摩尔折射率: 104.1546 cm^3
• 极化性: 38.89727 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.17
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4