N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 721856
• 分子式: C19H28FN5O2
• 平均质量: 377.4563232
• 单一同位素质量: 377.22270338
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)Nc1cc(ccc1F)NC(=O)C)C
• InChI: InChI=1S/C19H28FN5O2/c1-14(26)21-15-4-5-16(20)17(12-15)22-18(27)25-8-6-19(7-9-25)13-23(2)10-11-24(19)3/h4-5,12H,6-11,13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: HLTYYRMHIHBIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3121195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6866152
• LogD (pH = 7.4): -1.0770527
• Log P: 0.5028695
• 摩尔折射率: 105.8613 cm^3
• 极化性: 39.08478 Å^3
• 极化表面积: 67.92 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.5
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 2