8-(3-methoxypyrazin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 640945
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(nccn1)OC)CC2)C
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C14H20N4O2/c1-17-10-14(9-11(17)19)3-7-18(8-4-14)12-13(20-2)16-6-5-15-12/h5-6H,3-4,7-10H2,1-2H3
• InChIKey: DHGMJKFVVRCIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxypyrazin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-methoxypyrazin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-methoxy-2-pyrazinyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11710966
• LogD (pH = 7.4): 0.117162615
• Log P: 0.11716329
• 摩尔折射率: 75.8241 cm^3
• 极化性: 28.55796 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2