2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 672003
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(CC#CCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC#CCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H28N4O/c1-3-4-5-10-23-11-6-8-20(15-23)9-7-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3,6-11,14-16H2,1-2H3
• InChIKey: KOAXCWBBGQNZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(2-pentyn-1-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4033358
• LogD (pH = 7.4): 0.3707936
• Log P: 1.2416724
• 摩尔折射率: 99.0463 cm^3
• 极化性: 38.10054 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5