8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 620930
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-8-9-25-14-3-1-2-13(10-14)12-20-6-4-18(5-7-20)15(17(23)24)11-16(22)19-18/h1-3,10,15,21H,4-9,11-12H2,(H,19,22)(H,23,24)
• InChIKey: HQDIWJPIVMNTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(2-hydroxyethoxy)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.765715
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1035407
• LogD (pH = 7.4): -3.1373627
• Log P: -3.100225
• 摩尔折射率: 91.0526 cm^3
• 极化性: 35.561817 Å^3
• 极化表面积: 99.1 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: 3
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6