6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 368969
• 分子式: C22H23F3N4O2S
• 平均质量: 464.5038296
• 单一同位素质量: 464.14938166
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ncccn1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O2S/c23-22(24,25)16-4-1-3-15(11-16)13-28-19(31)17-12-21(17)5-9-29(10-6-21)18(30)14-32-20-26-7-2-8-27-20/h1-4,7-8,11,17H,5-6,9-10,12-14H2,(H,28,31)
• InChIKey: HHFWXDVURWHMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-pyrimidinylthio)acetyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3792388
• LogD (pH = 7.4): 2.3793025
• Log P: 2.3793035
• 摩尔折射率: 116.1836 cm^3
• 极化性: 43.531982 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6