9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 768281
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1C)c1cnc(N2CCC3(C(=O)NCCN3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H20N6O2/c1-11-20-14(24-21-11)12-2-3-13(18-10-12)22-8-4-16(5-9-22)15(23)17-6-7-19-16/h2-3,10,19H,4-9H2,1H3,(H,17,23)
• InChIKey: YOCMQKKQRZAVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.979548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3256806
• LogD (pH = 7.4): 0.21241823
• Log P: 0.40568584
• 摩尔折射率: 100.016 cm^3
• 极化性: 33.763046 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.73
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 2