8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase编号: 564282
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(onc1C)c1cnc(N2CCC3(CC2)OCCO3)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C15H18N4O3/c1-11-17-14(22-18-11)12-2-3-13(16-10-12)19-6-4-15(5-7-19)20-8-9-21-15/h2-3,10H,4-9H2,1H3
• InChIKey: OOHCBXLYDYZELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• 别名: 8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3186357
• LogD (pH = 7.4): 2.4014127
• Log P: 2.4025824
• 摩尔折射率: 90.8831 cm^3
• 极化性: 30.58393 Å^3
• 极化表面积: 73.51 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: 0
• Log P: 0.95
• LOG S: -3.63
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 2