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

• ChemBase编号: 357872
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(n(nc1C)C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H31N5O3/c1-14-16(15(2)22(4)20-14)11-23-10-9-21(3)19(13-23)6-5-17(25)24(8-7-19)12-18(26)27/h5-13H2,1-4H3,(H,26,27)
• InChIKey: MGNIUALHPPCKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-10-oxo-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {1-methyl-10-oxo-4-[(trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: {1-methyl-10-oxo-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodec-9-yl}acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): -3.2236023
• LogD (pH = 7.4): -3.2274332
• Log P: -3.218027
• 摩尔折射率: 114.9908 cm^3
• 极化性: 39.70893 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.854838
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -0.21
• LOG S: -3.08
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1