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

• ChemBase编号: 516816
• 分子式: C28H29N3O5S2
• 平均质量: 551.67696
• 单一同位素质量: 551.15486304
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2sc3c(c2)cccc3)C)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C28H29N3O5S2/c1-29(16-21-14-18-6-2-3-10-24(18)37-21)26(32)19-7-5-12-30(15-19)23-9-4-8-22-25(23)28(34)31(27(22)33)20-11-13-38(35,36)17-20/h2-4,6,8-10,14,19-20H,5,7,11-13,15-17H2,1H3
• InChIKey: FEPPKZXOHNPYIO-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]-N-methylpiperidine-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]-N-methylpiperidine-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]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4075532
• LogD (pH = 7.4): 2.407591
• Log P: 2.4075916
• 摩尔折射率: 146.7714 cm^3
• 极化性: 57.079742 Å^3
• 极化表面积: 95.07 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: 0
• Log P: 3.03
• LOG S: -5.49
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5