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

• ChemBase编号: 500457
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)CC)CCC1)c1cnccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C19H25N5O2/c1-2-24-14-19(8-6-17(24)25)7-4-10-23(13-19)12-16-21-22-18(26-16)15-5-3-9-20-11-15/h3,5,9,11H,2,4,6-8,10,12-14H2,1H3
• InChIKey: ABGALMNDZPWPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 38.204716 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7729429
• LogD (pH = 7.4): -0.15340817
• Log P: 0.17360534
• 摩尔折射率: 109.5547 cm^3

Provided by Chembridge

• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.3