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

• ChemBase编号: 746110
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccn1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c1-15-10-23-16(11-22-15)12-25-14-19(6-4-17(25)26)5-2-9-24(13-19)18-20-7-3-8-21-18/h3,7-8,10-11H,2,4-6,9,12-14H2,1H3
• InChIKey: GQEZEJHRVPNQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3767499
• LogD (pH = 7.4): 0.37895823
• Log P: 0.37898645
• 摩尔折射率: 98.4731 cm^3
• 极化性: 37.421635 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.63
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3