1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 853120
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)Cc2sccc2)CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1cccs1)C1CCCC1
• InChI: InChI=1S/C16H24N2O2S/c19-14-11-17(13-4-1-2-5-13)7-8-18(12-14)16(20)10-15-6-3-9-21-15/h3,6,9,13-14,19H,1-2,4-5,7-8,10-12H2
• InChIKey: QJOULLRZADIZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: 1-cyclopentyl-4-(2-thienylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1945544
• LogD (pH = 7.4): 0.54348135
• Log P: 1.7357715
• 摩尔折射率: 84.2969 cm^3
• 极化性: 32.984188 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.496743

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3