2-acetyl-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 843872
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC1CCOCC1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)CC1CCOCC1
• InChI: InChI=1S/C17H28N2O4/c1-13(20)19-12-17(10-15(19)16(21)22)4-6-18(7-5-17)11-14-2-8-23-9-3-14/h14-15H,2-12H2,1H3,(H,21,22)
• InChIKey: ATOIKDGQIIQSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(tetrahydro-2H-pyran-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6265912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8149238
• LogD (pH = 7.4): -2.8108342
• Log P: -2.8105366
• 摩尔折射率: 86.3183 cm^3
• 极化性: 33.836414 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3