2-{4-[(2-ethylpyrimidin-5-yl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 361248
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cnc(nc2)CC)C)CC1)CC(=O)O
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C19H29N5O3/c1-3-16-20-10-15(11-21-16)12-23-9-8-22(2)19(14-23)5-4-17(25)24(7-6-19)13-18(26)27/h10-11H,3-9,12-14H2,1-2H3,(H,26,27)
• InChIKey: XFJIOYYXJLSIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6979673
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.010763
• LogD (pH = 7.4): -3.023592
• Log P: -3.0074816
• 摩尔折射率: 102.2618 cm^3
• 极化性: 39.42925 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.55
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5