3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 751846
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H20N4O2/c1-2-17-10-13(19-12(17)18)3-7-16(8-4-13)9-11-14-5-6-15-11/h5-6H,2-4,7-10H2,1H3,(H,14,15)
• InChIKey: XTYLBCYALUYZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3269526
• LogD (pH = 7.4): -0.2451655
• Log P: -0.14861766
• 摩尔折射率: 70.8976 cm^3
• 极化性: 27.552929 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3