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

• ChemBase编号: 510120
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(onc1CCOC)CN(C(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C17H29N5O3/c1-21(11-15-19-14(20-25-15)4-9-24-3)16(23)13-10-17(12-22(13)2)5-7-18-8-6-17/h13,18H,4-12H2,1-3H3
• InChIKey: WTBYVIJSZPOOLZ-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,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.020584
• LogD (pH = 7.4): -3.6910145
• Log P: -0.23590863
• 摩尔折射率: 95.4074 cm^3
• 极化性: 36.523266 Å^3
• 极化表面积: 83.73 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: 1
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6