8-(1,4-dithiepan-6-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 700856
• 分子式: C12H19N3S2
• 平均质量: 269.42936
• 单一同位素质量: 269.10203962
• SMILES: c12n(cnc2)CCCN(C1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C12H19N3S2/c1-2-14(12-8-16-4-5-17-9-12)7-11-6-13-10-15(11)3-1/h6,10,12H,1-5,7-9H2
• InChIKey: KISNPZFBXQYVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,4-dithiepan-6-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(1,4-dithiepan-6-yl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(1,4-dithiepan-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7456084
• LogD (pH = 7.4): 0.24332306
• Log P: 0.7818941
• 摩尔折射率: 77.5855 cm^3
• 极化性: 29.824198 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.93
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 1