N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 446865
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Nc1c(cc(cc1)OCC)F)CC2
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27FN4O3/c1-3-27-14-5-6-16(15(20)13-14)22-18(26)24-11-7-19(8-12-24)17(25)21-9-4-10-23(19)2/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: VQZSZLJXYLNTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.62726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4955391
• LogD (pH = 7.4): 0.21524958
• Log P: 0.70470625
• 摩尔折射率: 102.0101 cm^3
• 极化性: 38.277634 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3