2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 630321
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H24N2O4/c1-25-15-7-3-2-6-14(15)12-20-16(22)13-21-17(23)10-19(11-18(21)24)8-4-5-9-19/h2-3,6-7H,4-5,8-13H2,1H3,(H,20,22)
• InChIKey: DLCYRZRLMZXGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.101033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1487694
• LogD (pH = 7.4): 1.1487694
• Log P: 1.1487694
• 摩尔折射率: 92.0819 cm^3
• 极化性: 36.0001 Å^3
• 极化表面积: 75.71 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: 2.54
• LOG S: -3.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5