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

• ChemBase编号: 582490
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1c(noc1CNC(=O)C1N(CC2(C1)CCNCC2)C)Cc1sccc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1onc(n1)Cc1cccs1)CCNCC2
• InChI: InChI=1S/C18H25N5O2S/c1-23-12-18(4-6-19-7-5-18)10-14(23)17(24)20-11-16-21-15(22-25-16)9-13-3-2-8-26-13/h2-3,8,14,19H,4-7,9-12H2,1H3,(H,20,24)
• InChIKey: TULNUQLIZREZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3084264
• LogD (pH = 7.4): -2.0206661
• Log P: 1.2845087
• 摩尔折射率: 100.9697 cm^3
• 极化性: 38.548306 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.54
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5