9-ethyl-1-methyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 780137
• 分子式: C16H26F3N3O2
• 平均质量: 349.3917496
• 单一同位素质量: 349.19771175
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H26F3N3O2/c1-3-21-9-8-15(6-4-13(21)23)12-22(11-10-20(15)2)14(24)5-7-16(17,18)19/h3-12H2,1-2H3
• InChIKey: IKSMGPVYBSLOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.759715
• LogD (pH = 7.4): -0.040167447
• Log P: 0.47229475
• 摩尔折射率: 84.68 cm^3
• 极化性: 32.03233 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4