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

• ChemBase编号: 642174
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(N(CCN(C1)Cc1c(OCC(=O)O)cccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H29N3O4/c1-21-10-9-20(8-7-18(21)24)15-23(12-11-22(20)2)13-16-5-3-4-6-17(16)27-14-19(25)26/h3-6H,7-15H2,1-2H3,(H,25,26)
• InChIKey: YWQMQYXZMYSPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8624742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1361554
• LogD (pH = 7.4): -2.1446266
• Log P: -2.13383
• 摩尔折射率: 102.8094 cm^3
• 极化性: 40.112698 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5