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

• ChemBase编号: 678276
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(C(=O)NCCOc2nonc2C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCOc1nonc1C)CCNCC2
• InChI: InChI=1S/C15H25N5O3/c1-11-14(19-23-18-11)22-8-7-17-13(21)12-9-15(10-20(12)2)3-5-16-6-4-15/h12,16H,3-10H2,1-2H3,(H,17,21)
• InChIKey: NIFAFMPGXREKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.6042967
• LogD (pH = 7.4): -4.354499
• Log P: -0.735608
• 摩尔折射率: 86.0056 cm^3
• 极化性: 32.854107 Å^3
• 极化表面积: 92.52 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: 2
• Log P: -0.59
• LOG S: -2.36
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5