4-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide

• ChemBase编号: 431136
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(=O)Nc2nccc(c2)C)CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(Nc1nccc(c1)C)CCC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H30N4O2/c1-16-5-10-22-17(15-16)23-18(25)3-4-19(26)24-13-2-6-20(9-14-24)7-11-21-12-8-20/h5,10,15,21H,2-4,6-9,11-14H2,1H3,(H,22,23,25)
• InChIKey: MDVJZFBRXLKAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• IUPAC传统名: 4-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• 别名: 4-(3,9-diazaspiro[5.6]dodec-9-yl)-N-(4-methylpyridin-2-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 12.102626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0046399
• LogD (pH = 7.4): -1.450273
• Log P: 1.1929175
• 摩尔折射率: 103.6246 cm^3
• 极化性: 39.45438 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4