1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 351232
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-22-11-9-20(10-12-22)15-24(14-13-23(20)2)19(26)8-7-18(25)16-3-5-17(21)6-4-16/h3-6H,7-15H2,1-2H3
• InChIKey: SNYZLTXGBDVVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.00731
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0697842
• LogD (pH = 7.4): -0.014697289
• Log P: 0.93656194
• 摩尔折射率: 100.5769 cm^3
• 极化性: 38.628017 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4