6-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carboxylic acid

• ChemBase编号: 423505
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1c(C(=O)O)cncc1N1CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-12(23)20-5-2-17(3-6-20)4-7-21(10-13(17)11-22)15-9-18-8-14(19-15)16(24)25/h8-9,13,22H,2-7,10-11H2,1H3,(H,24,25)
• InChIKey: WWEFXTSNWYTBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carboxylic acid
• 别名: 6-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.178236
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1888356
• LogD (pH = 7.4): -3.89418
• Log P: -0.8388831
• 摩尔折射率: 91.6338 cm^3
• 极化性: 34.580227 Å^3
• 极化表面积: 106.86 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: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.86
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3