2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 612120
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CC)CC1)c1cnccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C19H25N5O2/c1-2-24-14-19(6-5-17(24)25)7-10-23(11-8-19)13-16-21-22-18(26-16)15-4-3-9-20-12-15/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3
• InChIKey: HWWMEEYVBUSYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,9-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): -2.0382438
• LogD (pH = 7.4): -0.3733321
• Log P: 0.017697878
• 摩尔折射率: 109.7087 cm^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4