N-[2-(cyclohex-1-en-1-yl)ethyl]-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: 589316
• 分子式: C26H33N3O5S
• 平均质量: 499.62232
• 单一同位素质量: 499.21409217
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCC2=CCCCC2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O5S/c30-24(27-13-11-18-6-2-1-3-7-18)19-8-5-14-28(16-19)22-10-4-9-21-23(22)26(32)29(25(21)31)20-12-15-35(33,34)17-20/h4,6,9-10,19-20H,1-3,5,7-8,11-17H2,(H,27,30)
• InChIKey: KZQWCTKBPIFMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-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: 15.342713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5262583
• LogD (pH = 7.4): 1.5262964
• Log P: 1.5262969
• 摩尔折射率: 135.4109 cm^3
• 极化性: 51.427402 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.23
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6