9-(2-hydroxyethyl)-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 422310
• 分子式: C15H24F3N3O3
• 平均质量: 351.3645696
• 单一同位素质量: 351.1769763
• SMILES: N1(C(=O)CC(F)(F)F)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CC(F)(F)F
• InChI: InChI=1S/C15H24F3N3O3/c1-19-6-7-21(13(24)10-15(16,17)18)11-14(19)3-2-12(23)20(5-4-14)8-9-22/h22H,2-11H2,1H3
• InChIKey: ZCTMIQFXJHICAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.853074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.076926
• LogD (pH = 7.4): -1.3575442
• Log P: -0.8449184
• 摩尔折射率: 81.7719 cm^3
• 极化性: 30.926693 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4