7-(2-hydroxyethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 861701
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc(no2)CCOC)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C16H26N4O4/c1-23-10-3-13-17-14(24-18-13)11-19-7-5-16(12-19)4-2-6-20(8-9-21)15(16)22/h21H,2-12H2,1H3
• InChIKey: DWLDOCQYLZKOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5283208
• LogD (pH = 7.4): -0.81141907
• Log P: -0.3215348
• 摩尔折射率: 89.2262 cm^3
• 极化性: 33.825066 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.67
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7