2-{4-[(2-ethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 571553
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(CC)cccc2)C)CC1)CC(=O)O
• Canonical SMILES: CCc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C21H31N3O3/c1-3-17-6-4-5-7-18(17)14-23-13-12-22(2)21(16-23)9-8-19(25)24(11-10-21)15-20(26)27/h4-7H,3,8-16H2,1-2H3,(H,26,27)
• InChIKey: RHMYEUJKICVDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(2-ethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: [4-(2-ethylbenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3762803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0282441
• LogD (pH = 7.4): -1.0223546
• Log P: -1.0190139
• 摩尔折射率: 105.9884 cm^3
• 极化性: 41.186985 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5