2-acetyl-8-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 554798
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(OCCO)cccc1)CC2)C(=O)C
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-15(24)22-14-20(12-17(22)19(25)26)6-8-21(9-7-20)13-16-4-2-3-5-18(16)27-11-10-23/h2-5,17,23H,6-14H2,1H3,(H,25,26)
• InChIKey: VDIOHUYZWUYIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[2-(2-hydroxyethoxy)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5206003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3572536
• LogD (pH = 7.4): -2.3772986
• Log P: -2.3553658
• 摩尔折射率: 100.3929 cm^3
• 极化性: 39.228554 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6