9-[2-(trifluoromethyl)benzenesulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 489582
• 分子式: C15H18F3N3O3S
• 平均质量: 377.3819296
• 单一同位素质量: 377.10209711
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3S/c16-15(17,18)11-3-1-2-4-12(11)25(23,24)21-9-5-14(6-10-21)13(22)19-7-8-20-14/h1-4,20H,5-10H2,(H,19,22)
• InChIKey: FQTAAQZECMTIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(trifluoromethyl)benzenesulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(trifluoromethyl)benzenesulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 11.976231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1893871
• LogD (pH = 7.4): 0.28694075
• Log P: 0.49957436
• 摩尔折射率: 85.0137 cm^3
• 极化性: 32.88707 Å^3
• 极化表面积: 78.51 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: 1.34
• LOG S: -3.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1