N-[(2-methoxyphenyl)methyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide

• ChemBase编号: 784033
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(N(CCN(C1)CC(=O)NCc1c(OC)cccc1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H30N4O3/c1-23-11-12-24(15-20(23)8-7-18(25)21-10-9-20)14-19(26)22-13-16-5-3-4-6-17(16)27-2/h3-6H,7-15H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: IQLICVPQRPJVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• 别名: N-(2-methoxybenzyl)-2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.554671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1464875
• LogD (pH = 7.4): -1.4102331
• Log P: -0.20883106
• 摩尔折射率: 104.6316 cm^3
• 极化性: 40.80073 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.12
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5