1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 510566
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC2(CNCC2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CNCC2)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O/c1-20(11-15-3-7-18-8-4-15)12-16(22)21-10-2-5-17(14-21)6-9-19-13-17/h3-4,7-8,19H,2,5-6,9-14H2,1H3
• InChIKey: IZIJUHUEVMLRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(2,7-diazaspiro[4.5]dec-7-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.631188
• LogD (pH = 7.4): -3.221949
• Log P: -0.019902652
• 摩尔折射率: 87.6309 cm^3
• 极化性: 34.32897 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.67
• LOG S: -0.68
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4