1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 547723
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-20(17-6-3-7-17)24-12-5-13-25(15-14-24)21(27)19(23-10-1-2-11-23)18-8-4-9-22-16-18/h4,8-9,16-17,19H,1-3,5-7,10-15H2
• InChIKey: XZJKHXBKUVFPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-(cyclobutylcarbonyl)-4-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.119546
• LogD (pH = 7.4): 0.48210165
• Log P: 0.79145527
• 摩尔折射率: 104.6172 cm^3
• 极化性: 40.64904 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4