1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 591100
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC2(CCC1)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H27FN2O2/c21-17-4-2-16(3-5-17)18(24)6-7-19(25)23-14-1-8-20(11-15-23)9-12-22-13-10-20/h2-5,22H,1,6-15H2
• InChIKey: WPMXANAASOCWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-(3,9-diazaspiro[5.6]dodec-9-yl)-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.017609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3500211
• LogD (pH = 7.4): -0.8768653
• Log P: 1.8809243
• 摩尔折射率: 96.183 cm^3
• 极化性: 37.099186 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4