1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 382077
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(C(=O)c1cnccc1)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C(=O)N1CCCN(CC1)Cc1ccccn1)c1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-17(15-5-3-7-19-13-15)18(24)22-10-4-9-21(11-12-22)14-16-6-1-2-8-20-16/h1-3,5-8,13H,4,9-12,14H2
• InChIKey: AIKZVGWALZUVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-oxo-1-pyridin-3-yl-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04701637
• LogD (pH = 7.4): 0.3986006
• Log P: 0.40857646
• 摩尔折射率: 90.5634 cm^3
• 极化性: 34.912094 Å^3
• 极化表面积: 66.4 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: 0
• Log P: -0.44
• LOG S: -1.2
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4