1-(6-hydroxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 781307
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(c(nns1)C(C)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1snnc1C(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-9(2)13-12(20-15-14-13)8-16-4-5-17(10(3)18)7-11(19)6-16/h9,11,19H,4-8H2,1-3H3
• InChIKey: YUXDDVKGFUHSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54470176
• LogD (pH = 7.4): 0.40775618
• Log P: 0.45439088
• 摩尔折射率: 78.7595 cm^3
• 极化性: 30.119991 Å^3
• 极化表面积: 69.56 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: 0.48
• LOG S: -1.79
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3