1-(4-fluorophenyl)-4-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione

• ChemBase编号: 701082
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c1-22-13-10-21-18(26)19(22)8-11-23(12-9-19)17(25)7-6-16(24)14-2-4-15(20)5-3-14/h2-5H,6-13H2,1H3,(H,21,26)
• InChIKey: GBZCNSIKPFFTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• 别名: 9-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.951765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5426899
• LogD (pH = 7.4): 0.097906016
• Log P: 0.11701263
• 摩尔折射率: 95.5115 cm^3
• 极化性: 36.520184 Å^3
• 极化表面积: 69.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 69.72 Å^2