2-(2-hydroxyethyl)-8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 832706
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1C)c1cnc(N2CC3(CN(C(=O)CC3)CCO)CCC2)cc1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ccc(cn2)c2onc(n2)C)CCC1=O
• InChI: InChI=1S/C19H25N5O3/c1-14-21-18(27-22-14)15-3-4-16(20-11-15)23-8-2-6-19(12-23)7-5-17(26)24(13-19)9-10-25/h3-4,11,25H,2,5-10,12-13H2,1H3
• InChIKey: NYSJBXVQDJICDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2903852
• LogD (pH = 7.4): 1.3727962
• Log P: 1.3739603
• 摩尔折射率: 112.2857 cm^3
• 极化性: 38.386536 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4