N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}spiro[2.5]octane-1-carboxamide

• ChemBase编号: 337038
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(C1)C(=O)NCc1c(N3CCN(C(=O)C)CC3)nccc1)CCCCC2
• Canonical SMILES: O=C(C1CC21CCCCC2)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N4O2/c1-16(26)24-10-12-25(13-11-24)19-17(6-5-9-22-19)15-23-20(27)18-14-21(18)7-3-2-4-8-21/h5-6,9,18H,2-4,7-8,10-15H2,1H3,(H,23,27)
• InChIKey: UTDKAMONDLUHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}spiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}spiro[2.5]octane-1-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}spiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0337602
• LogD (pH = 7.4): 1.6905284
• Log P: 1.7135463
• 摩尔折射率: 105.3054 cm^3
• 极化性: 40.267075 Å^3
• 极化表面积: 65.54 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: 0.33
• LOG S: -3.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4