2-cyclobutyl-1-[6-hydroxy-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 527256
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)CC2CCC2)CC(CN(Cc2sccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CCC1)Cc1cccs1
• InChI: InChI=1S/C16H24N2O2S/c19-14-10-17(12-15-5-2-8-21-15)6-7-18(11-14)16(20)9-13-3-1-4-13/h2,5,8,13-14,19H,1,3-4,6-7,9-12H2
• InChIKey: WROWYISLSLVJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[6-hydroxy-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[6-hydroxy-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(cyclobutylacetyl)-4-(2-thienylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3898026
• LogD (pH = 7.4): 1.2799604
• Log P: 1.6841693
• 摩尔折射率: 84.3497 cm^3
• 极化性: 32.984024 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4