2-methyl-N-(2,4,5-trifluorophenyl)-2,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 453586
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)Nc1cc(c(cc1F)F)F
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H20F3N3O/c1-21-6-4-16(9-21)3-2-5-22(10-16)15(23)20-14-8-12(18)11(17)7-13(14)19/h7-8H,2-6,9-10H2,1H3,(H,20,23)
• InChIKey: ROMQBOFTVXFIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2,4,5-trifluorophenyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: 2-methyl-N-(2,4,5-trifluorophenyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: 2-methyl-N-(2,4,5-trifluorophenyl)-2,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.30485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.89252824
• LogD (pH = 7.4): 0.7078928
• Log P: 2.3006508
• 摩尔折射率: 82.8219 cm^3
• 极化性: 30.298235 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1