2-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 702003
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CN(CC(=O)N)CCC1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C20H34N4O3/c1-15(2)11-24-14-20(10-18(24)26)5-8-23(9-6-20)19(27)16-4-3-7-22(12-16)13-17(21)25/h15-16H,3-14H2,1-2H3,(H2,21,25)
• InChIKey: KYPMIHLNYLDWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-{3-[(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.591363
• LogD (pH = 7.4): -0.94784886
• Log P: -0.5850844
• 摩尔折射率: 104.0437 cm^3
• 极化性: 40.554977 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.48
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5