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

• ChemBase编号: 671472
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1c(onc1CCOC)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C16H27N5O3/c1-21(10-14-19-13(20-24-14)3-8-23-2)15(22)12-9-16(11-18-12)4-6-17-7-5-16/h12,17-18H,3-11H2,1-2H3
• InChIKey: WMWWBGHWVRFIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.3277707
• LogD (pH = 7.4): -5.879556
• Log P: -0.6438644
• 摩尔折射率: 90.1127 cm^3
• 极化性: 34.690998 Å^3
• 极化表面积: 92.52 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: 7
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.95
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6