1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 748522
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC2(CC1)CCNCC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCNCC2)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O/c1-21(14-16-3-2-8-20-13-16)15-17(23)22-11-6-18(7-12-22)4-9-19-10-5-18/h2-3,8,13,19H,4-7,9-12,14-15H2,1H3
• InChIKey: FFMAYZNNIRBZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-(3,9-diazaspiro[5.5]undec-3-yl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3756056
• LogD (pH = 7.4): -2.729902
• Log P: 0.11285109
• 摩尔折射率: 92.5399 cm^3
• 极化性: 36.17224 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: 0.93
• LOG S: -1.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4