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

• ChemBase编号: 709069
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(N(CCN(C1)Cc1cc(OCC(=O)N)ccc1)C)CCC(=O)NCC2
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28N4O3/c1-22-9-10-23(14-19(22)6-5-18(25)21-8-7-19)12-15-3-2-4-16(11-15)26-13-17(20)24/h2-4,11H,5-10,12-14H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: FQEWXJUFXNKTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• 别名: 2-{3-[(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: 14.476566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6861706
• LogD (pH = 7.4): -2.1435544
• Log P: -0.43250713
• 摩尔折射率: 99.7349 cm^3
• 极化性: 38.96094 Å^3
• 极化表面积: 87.9 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: -1.23
• LOG S: -2.09
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5