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

• ChemBase编号: 678349
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(OC)cccc2)C)CC1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C20H29N3O4/c1-21-11-12-22(13-16-5-3-4-6-17(16)27-2)15-20(21)8-7-18(24)23(10-9-20)14-19(25)26/h3-6H,7-15H2,1-2H3,(H,25,26)
• InChIKey: SUKOLOFTCUQKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7922866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1384814
• LogD (pH = 7.4): -2.144637
• Log P: -2.1338747
• 摩尔折射率: 102.8094 cm^3
• 极化性: 40.11336 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: 0.83
• LOG S: -2.65
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5