3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 546756
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H26N2O3S/c19-16(12-14-6-11-22(20,21)13-14)18-8-3-7-17(9-10-18)15-4-1-2-5-15/h6,11,14-15H,1-5,7-10,12-13H2
• InChIKey: CSHDZFJGTCFDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-cyclopentyl-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.797073
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2549438
• LogD (pH = 7.4): -0.5614278
• Log P: -0.11184211
• 摩尔折射率: 87.6108 cm^3
• 极化性: 34.697712 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3