3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 626856
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCN(Cc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O3S/c21-17(11-15-4-10-24(22,23)14-15)20-7-2-6-19(8-9-20)13-16-3-1-5-18-12-16/h1,3,5,12,15H,2,4,6-11,13-14H2
• InChIKey: PVZMNLWCJMDDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7083943
• LogD (pH = 7.4): -1.0663875
• Log P: -1.0472066
• 摩尔折射率: 93.6328 cm^3
• 极化性: 36.997025 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -0.94
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4