1-[4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 645494
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2CC(CN(C(=O)C)CC2)O)cn(cc1)C(C)(C)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-12(20)17-7-8-18(11-14(21)10-17)15(22)13-5-6-19(9-13)16(2,3)4/h5-6,9,14,21H,7-8,10-11H2,1-4H3
• InChIKey: RTQRHRYHSGCWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-tert-butylpyrrole-3-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07243691
• LogD (pH = 7.4): 0.072437
• Log P: 0.07243704
• 摩尔折射率: 84.6747 cm^3
• 极化性: 32.17929 Å^3
• 极化表面积: 65.78 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: -0.76
• LOG S: -2.1
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2