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

• ChemBase编号: 767665
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-2-18-22-17(23-27-18)13-24-11-5-8-20(14-24)9-7-19(26)25(15-20)12-16-6-3-4-10-21-16/h3-4,6,10H,2,5,7-9,11-15H2,1H3
• InChIKey: KWNDHDDUPRZZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-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): 1.0142726
• LogD (pH = 7.4): 1.7904748
• Log P: 1.8180712
• 摩尔折射率: 102.7367 cm^3
• 极化性: 39.282135 Å^3
• 极化表面积: 75.36 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: 1.03
• LOG S: -1.47
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5