3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 582373
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H25FN2O3/c1-21-9-6-19(5-4-17(21)24)7-10-22(11-8-19)18(25)13-14-2-3-16(23)15(20)12-14/h2-3,12,23H,4-11,13H2,1H3
• InChIKey: GCHJTDOOIDOXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3-fluoro-4-hydroxyphenyl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2632108
• LogD (pH = 7.4): 1.2232957
• Log P: 1.2637448
• 摩尔折射率: 93.0956 cm^3
• 极化性: 35.534866 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2