8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 644964
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)c2cc(C)nc(c2)C)CCC1=O
• InChI: InChI=1S/C22H29N5O/c1-16-9-20(10-17(2)25-16)26-8-4-6-22(14-26)7-5-21(28)27(15-22)13-19-12-23-18(3)11-24-19/h9-12H,4-8,13-15H2,1-3H3
• InChIKey: KACQAIDVDGNYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.242759
• LogD (pH = 7.4): -0.9479481
• Log P: 0.6687787
• 摩尔折射率: 108.8889 cm^3
• 极化性: 41.82562 Å^3
• 极化表面积: 62.22 Å^2