8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 553262
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(no1)CCOC)CCC2)C
• Canonical SMILES: COCCc1noc(n1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H24N4O4/c1-18-11-15(22-14(18)20)5-3-7-19(8-6-15)10-13-16-12(17-23-13)4-9-21-2/h3-11H2,1-2H3
• InChIKey: XPTPBTKYRZQRNG-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-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2504858
• LogD (pH = 7.4): 0.2248198
• Log P: 0.42693314
• 摩尔折射率: 84.2321 cm^3
• 极化性: 32.067093 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.86
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5