1-(4-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}butane-1,4-dione

• ChemBase编号: 765522
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-21-11-8-19(9-12-21)10-13-22(14-19)18(24)7-6-17(23)15-2-4-16(20)5-3-15/h2-5H,6-14H2,1H3
• InChIKey: RBXFAPGYSNFLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.015758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3326674
• LogD (pH = 7.4): 0.42098585
• Log P: 1.5307424
• 摩尔折射率: 92.1217 cm^3
• 极化性: 35.26175 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4