4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 852727
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(CN(Cc3ccccc3)CC2)O)CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c21-17-13-19(12-15-4-2-1-3-5-15)8-9-20(14-17)18(22)16-6-10-25(23,24)11-7-16/h1-5,16-17,21H,6-14H2
• InChIKey: NSDFIVNAHSPJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 1-benzyl-4-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1380734
• LogD (pH = 7.4): -0.36968288
• Log P: -0.34181538
• 摩尔折射率: 96.9897 cm^3
• 极化性: 38.518494 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.01
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3