7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 666617
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(onc1C)c1cnc(N2CC3(OC(=O)NC3)CCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H17N5O3/c1-10-18-13(23-19-10)11-3-4-12(16-7-11)20-6-2-5-15(9-20)8-17-14(21)22-15/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,21)
• InChIKey: KQULSZJHWKQUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.576691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6490682
• LogD (pH = 7.4): 1.7043117
• Log P: 1.7050685
• 摩尔折射率: 93.1343 cm^3
• 极化性: 31.128155 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 1.39
• LOG S: -2.69
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 2