N-(adamantan-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: 748570
• 分子式: C29H37N3O5S
• 平均质量: 539.68618
• 单一同位素质量: 539.2453923
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2C3CC4CC2CC(C3)C4)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H37N3O5S/c33-27(30-14-24-20-10-17-9-18(12-20)13-21(24)11-17)19-3-2-7-31(15-19)25-5-1-4-23-26(25)29(35)32(28(23)34)22-6-8-38(36,37)16-22/h1,4-5,17-22,24H,2-3,6-16H2,(H,30,33)
• InChIKey: MHWASDBDJSIODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-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-(adamantan-2-ylmethyl)-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-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: 15.356016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7858474
• LogD (pH = 7.4): 1.7858855
• Log P: 1.7858859
• 摩尔折射率: 144.4729 cm^3
• 极化性: 55.73938 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: 3.17
• LOG S: -6.09
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5