1-cyclohexyl-6-hydroxy-4-(thiolan-3-yl)-1,4-diazepan-2-one

• ChemBase编号: 857435
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: N1(C(=O)CN(CC(C1)O)C1CCSC1)C1CCCCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)C1CCCCC1)C1CSCC1
• InChI: InChI=1S/C15H26N2O2S/c18-14-8-16(13-6-7-20-11-13)10-15(19)17(9-14)12-4-2-1-3-5-12/h12-14,18H,1-11H2
• InChIKey: SAEAHDVSJBNBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-(thiolan-3-yl)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-(thiolan-3-yl)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-(tetrahydro-3-thienyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8604093
• LogD (pH = 7.4): 0.6867187
• Log P: 0.94276595
• 摩尔折射率: 82.4377 cm^3
• 极化性: 32.59187 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2