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

• ChemBase编号: 759839
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)18(25)22-8-4-6-19(12-22)7-5-17(24)23(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3
• InChIKey: XVTYHVCZMFTICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-isobutyryl-2-[(5-methyl-2-pyrazinyl)methyl]-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): 0.20299105
• LogD (pH = 7.4): 0.20300685
• Log P: 0.20300706
• 摩尔折射率: 94.8369 cm^3
• 极化性: 37.050777 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3