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

• ChemBase编号: 321261
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(noc1CN(C(=O)C1N(CC2(C1)CCNCC2)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N6O2/c1-24(12-16-22-17(23-27-16)14-3-7-20-8-4-14)18(26)15-11-19(13-25(15)2)5-9-21-10-6-19/h3-4,7-8,15,21H,5-6,9-13H2,1-2H3
• InChIKey: FGCKNACMOKPACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]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: 1
• LogD (pH = 5.5): -5.369644
• LogD (pH = 7.4): -3.0400486
• Log P: 0.4124533
• 摩尔折射率: 112.8844 cm^3
• 极化性: 39.73027 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4