2-{9-[2-(2,3-dimethylphenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 611057
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(c(ccc1)C)C)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)CCOc2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-16-4-3-5-18(17(16)2)27-13-12-23-10-8-21(9-11-23)7-6-20(26)24(15-21)14-19(22)25/h3-5H,6-15H2,1-2H3,(H2,22,25)
• InChIKey: QBVLLFWHJJXZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.101042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6913158
• LogD (pH = 7.4): -0.02792069
• Log P: 1.4166459
• 摩尔折射率: 105.6916 cm^3
• 极化性: 40.964394 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6