2-(2-hydroxyethyl)-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 369065
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC(c1oc(cc1)C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CCC(c2ccc(o2)C)C)CCC1=O
• InChI: InChI=1S/C20H32N2O3/c1-16(18-4-3-17(2)25-18)6-10-21-11-8-20(9-12-21)7-5-19(24)22(15-20)13-14-23/h3-4,16,23H,5-15H2,1-2H3
• InChIKey: FRZMRSIOAMICRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[3-(5-methyl-2-furyl)butyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.017152
• LogD (pH = 7.4): -0.5944786
• Log P: 1.3111871
• 摩尔折射率: 99.5773 cm^3
• 极化性: 38.404667 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6