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

• ChemBase编号: 563599
• 分子式: C30H31N3O5S
• 平均质量: 545.64924
• 单一同位素质量: 545.19844211
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2c3c(ccc2)cccc3)C)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C30H31N3O5S/c1-31(17-21-9-4-8-20-7-2-3-11-24(20)21)28(34)22-10-6-15-32(18-22)26-13-5-12-25-27(26)30(36)33(29(25)35)23-14-16-39(37,38)19-23/h2-5,7-9,11-13,22-23H,6,10,14-19H2,1H3
• InChIKey: FTJKBMVXAYBMQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3885655
• LogD (pH = 7.4): 2.3886037
• Log P: 2.3886042
• 摩尔折射率: 150.0974 cm^3
• 极化性: 58.385445 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: 3.17
• LOG S: -5.51
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5