2-(2-hydroxyethyl)-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 732021
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(oc(n1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)C(C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nnc(o2)C(C)C)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-13(2)16-19-18-14(24-16)11-20-7-5-17(6-8-20)4-3-15(23)21(12-17)9-10-22/h13,22H,3-12H2,1-2H3
• InChIKey: ZSWTYIJGPIXKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.067593
• LogD (pH = 7.4): -0.6435099
• Log P: -0.46972305
• 摩尔折射率: 91.9498 cm^3
• 极化性: 34.923973 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.06
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5