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

• ChemBase编号: 331004
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(onc1CCOC)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-24-15-18(17-6-4-3-5-7-17)14-21(24)9-11-25(12-10-21)16-20-22-19(23-27-20)8-13-26-2/h3-7,18H,8-16H2,1-2H3
• InChIKey: ZZINXKZYFHVJQB-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}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7654473
• LogD (pH = 7.4): -0.6069276
• Log P: 2.117655
• 摩尔折射率: 107.7693 cm^3
• 极化性: 41.09869 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 2.42
• LOG S: -2.96
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6