5-methanesulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 358629
• 分子式: C15H23F3N4O2S
• 平均质量: 380.4289296
• 单一同位素质量: 380.14938166
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC(C(F)(F)F)C)CC2
• Canonical SMILES: CC(C(F)(F)F)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H23F3N4O2S/c1-11(15(16,17)18)9-21-7-4-14(5-8-21)13-12(19-10-20-13)3-6-22(14)25(2,23)24/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: UJOKGYMUYBVOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2517982
• LogD (pH = 7.4): -0.3253417
• Log P: 0.086865224
• 摩尔折射率: 88.219 cm^3
• 极化性: 34.024967 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.21
• LOG S: -2.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3