2-[(5-methylpyrazin-2-yl)methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459394
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncccn1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2ncccn2)CCC1=O
• InChI: InChI=1S/C20H26N6O/c1-16-11-24-17(12-23-16)13-26-15-20(4-3-19(26)27)5-9-25(10-6-20)14-18-21-7-2-8-22-18/h2,7-8,11-12H,3-6,9-10,13-15H2,1H3
• InChIKey: RAQJUATUGDNYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 39.639973 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9966417
• LogD (pH = 7.4): -0.018749127
• Log P: 0.031205555
• 摩尔折射率: 102.3059 cm^3

Provided by Chembridge

• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.18