1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 567780
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: CN(CC(=O)N1CCN(CC(C1)O)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C16H24N4O3/c1-13(21)19-6-7-20(11-15(22)10-19)16(23)12-18(2)9-14-4-3-5-17-8-14/h3-5,8,15,22H,6-7,9-12H2,1-2H3
• InChIKey: ZBIDWTAZYSCAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 1-acetyl-4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9983768
• LogD (pH = 7.4): -1.8259479
• Log P: -1.7409581
• 摩尔折射率: 86.4278 cm^3
• 极化性: 33.54542 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -0.61
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4