2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide

• ChemBase编号: 759268
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(N(CCN(C1)Cc1cc(OCC(=O)N)ccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H32N4O3/c1-3-25-10-9-21(8-7-20(25)27)16-24(12-11-23(21)2)14-17-5-4-6-18(13-17)28-15-19(22)26/h4-6,13H,3,7-12,14-16H2,1-2H3,(H2,22,26)
• InChIKey: ZPNIXBYYSGCHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• 别名: 2-{3-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.523646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9917989
• LogD (pH = 7.4): -1.345476
• Log P: 0.14797689
• 摩尔折射率: 109.3802 cm^3
• 极化性: 42.639545 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.64
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6