6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 740867
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(C(=O)N)cncc1N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C18H26N6O2/c1-3-7-23-8-6-18(5-4-16(23)25)13-24(10-9-22(18)2)15-12-20-11-14(21-15)17(19)26/h3,11-12H,1,4-10,13H2,2H3,(H2,19,26)
• InChIKey: DKVMULVNTNNMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyrazine-2-carboxamide
• 别名: 6-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.194403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9201844
• LogD (pH = 7.4): -1.1534259
• Log P: -0.42870027
• 摩尔折射率: 100.0163 cm^3
• 极化性: 37.52228 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4