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

• ChemBase编号: 834294
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(onc1C)c1cc(N2CC3(CC2)CCNCC3)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H21N5O/c1-12-19-15(22-20-12)13-2-6-18-14(10-13)21-9-5-16(11-21)3-7-17-8-4-16/h2,6,10,17H,3-5,7-9,11H2,1H3
• InChIKey: MIQDDZNKKCXFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3871839
• LogD (pH = 7.4): -0.8199171
• Log P: 1.9727169
• 摩尔折射率: 96.6262 cm^3
• 极化性: 32.52531 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.58
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 2