2-{9-[2-(4-methylphenoxy)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 435921
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1ccc(cc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)COc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-15-2-4-16(5-3-15)27-13-19(26)22-10-8-20(9-11-22)7-6-18(25)23(14-20)12-17(21)24/h2-5H,6-14H2,1H3,(H2,21,24)
• InChIKey: WRSKLFGHYCWLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-(4-methylphenoxy)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[2-(4-methylphenoxy)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[(4-methylphenoxy)acetyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.786412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0029727279
• LogD (pH = 7.4): 0.002972803
• Log P: 0.002972803
• 摩尔折射率: 100.3315 cm^3
• 极化性: 38.912918 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5