7-methyl-2-[3-(pyrazin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 770956
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2nccnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1cnccn1
• InChI: InChI=1S/C16H22N4O2/c1-19-9-2-5-16(15(19)22)6-10-20(12-16)14(21)4-3-13-11-17-7-8-18-13/h7-8,11H,2-6,9-10,12H2,1H3
• InChIKey: HHFQPAORBKWKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(pyrazin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(pyrazin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(2-pyrazinyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9135524
• LogD (pH = 7.4): -0.91354764
• Log P: -0.9135476
• 摩尔折射率: 81.4575 cm^3
• 极化性: 31.617346 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: -0.48
• LOG S: -2.31
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3