2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 590232
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=O)N(CC2(O1)CN(CC(=O)NCc1ncccc1)CC2)C
• Canonical SMILES: O=C(CN1CCC2(C1)OC(=O)N(C2)C)NCc1ccccn1
• InChI: InChI=1S/C15H20N4O3/c1-18-10-15(22-14(18)21)5-7-19(11-15)9-13(20)17-8-12-4-2-3-6-16-12/h2-4,6H,5,7-11H2,1H3,(H,17,20)
• InChIKey: JKIBUXLYTBBQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.548907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1817515
• LogD (pH = 7.4): -0.8800474
• Log P: -0.76156557
• 摩尔折射率: 79.1262 cm^3
• 极化性: 31.064873 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4