1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 728552
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)Cc2cnccc2)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O/c1-20-10-3-5-18(6-11-20)7-12-21(13-8-18)17(22)14-16-4-2-9-19-15-16/h2,4,9,15H,3,5-8,10-14H2,1H3
• InChIKey: NXCGQVJCVWSLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-(pyridin-3-yl)ethanone
• 别名: 9-methyl-3-(pyridin-3-ylacetyl)-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3928287
• LogD (pH = 7.4): -1.5099163
• Log P: 1.1588359
• 摩尔折射率: 89.1159 cm^3
• 极化性: 34.64741 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2