2-{4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 506717
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(c(c(cc2)C)F)C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C21H30FN3O3/c1-15-4-5-17(16(2)20(15)22)12-24-11-10-23(3)21(14-24)7-6-18(26)25(9-8-21)13-19(27)28/h4-5H,6-14H2,1-3H3,(H,27,28)
• InChIKey: ZHHOWXJPCFUJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: [4-(3-fluoro-2,4-dimethylbenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Log P: -0.80702215
• 摩尔折射率: 106.645 cm^3
• 极化性: 40.801044 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8449287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81235254
• LogD (pH = 7.4): -0.81539947

Provided by Chembridge

• Log P: 1.89
• LOG S: -3.67
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1