N-(1-benzothiophen-2-ylmethyl)-1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 754735
• 分子式: C27H27N3O5S2
• 平均质量: 537.65038
• 单一同位素质量: 537.13921298
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2sc3c(c2)cccc3)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H27N3O5S2/c31-25(28-14-20-13-17-5-1-2-9-23(17)36-20)18-6-4-11-29(15-18)22-8-3-7-21-24(22)27(33)30(26(21)32)19-10-12-37(34,35)16-19/h1-3,5,7-9,13,18-19H,4,6,10-12,14-16H2,(H,28,31)
• InChIKey: URWLSRDUMUFDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.02849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.183877
• LogD (pH = 7.4): 2.183915
• Log P: 2.1839154
• 摩尔折射率: 141.8747 cm^3
• 极化性: 55.243874 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.41
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5