8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 831060
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CCOC)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CC1)CC(C(=O)N2)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-26-12-7-17-21-18(27-23-17)14-24-10-8-20(9-11-24)13-16(19(25)22-20)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,22,25)
• InChIKey: VMQSXIVTWRQLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.604229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.121053495
• LogD (pH = 7.4): 1.0680108
• Log P: 1.1568828
• 摩尔折射率: 102.601 cm^3
• 极化性: 39.0367 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6