N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide

• ChemBase编号: 778340
• 分子式: C26H26F3N3O5S
• 平均质量: 549.5619496
• 单一同位素质量: 549.15452661
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CS(=O)(=O)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H26F3N3O5S/c27-26(28,29)18-4-1-3-16(13-18)14-32-24(34)20-5-2-6-21(22(20)25(32)35)31-10-7-17(8-11-31)23(33)30-19-9-12-38(36,37)15-19/h1-6,13,17,19H,7-12,14-15H2,(H,30,33)
• InChIKey: MGELISIRUKGPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)piperidine-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.702599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8972713
• LogD (pH = 7.4): 1.8973907
• Log P: 1.8973923
• 摩尔折射率: 134.8782 cm^3
• 极化性: 50.277462 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.56
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5