1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 554060
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1CCCC(=O)N1CCC2(CCC1)CCNCC2)c1ccncc1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCNCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H29N5O2/c27-19(26-15-2-7-21(10-16-26)8-13-23-14-9-21)4-1-3-18-24-20(25-28-18)17-5-11-22-12-6-17/h5-6,11-12,23H,1-4,7-10,13-16H2
• InChIKey: IAXOMSSWVKHJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 9-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6216635
• LogD (pH = 7.4): -1.0622575
• Log P: 1.7332128
• 摩尔折射率: 118.4758 cm^3
• 极化性: 41.881413 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5