8-[2-(4-fluorophenoxy)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683080
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1ccc(F)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)COc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C20H27FN2O4/c1-26-12-11-23-15-20(9-7-18(23)24)8-2-10-22(14-20)19(25)13-27-17-5-3-16(21)4-6-17/h3-6H,2,7-15H2,1H3
• InChIKey: YZGWARSHDMTRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluorophenoxy)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(4-fluorophenoxy)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-fluorophenoxy)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.58114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0701444
• LogD (pH = 7.4): 1.0701447
• Log P: 1.0701447
• 摩尔折射率: 98.4894 cm^3
• 极化性: 38.166862 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6