1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one

• ChemBase编号: 520132
• 分子式: C17H21F3N4O2S
• 平均质量: 402.4344496
• 单一同位素质量: 402.13373159
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CSC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CSC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2S/c18-17(19,20)27-9-13(25)23-7-4-16(5-8-23)14-12(21-10-22-14)3-6-24(16)15(26)11-1-2-11/h10-11H,1-9H2,(H,21,22)
• InChIKey: IRLBIZCIKFDWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-{[(trifluoromethyl)thio]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.596901
• LogD (pH = 7.4): 1.0393603
• Log P: 1.0514545
• 摩尔折射率: 94.4701 cm^3
• 极化性: 35.6858 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.74
• LOG S: -4.47
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4