2-[4-(6-methoxypyrimidin-4-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 623473
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(c2cc(ncn2)OC)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: COc1ncnc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C17H25N5O4/c1-20-7-8-22(13-9-14(26-2)19-12-18-13)11-17(20)4-3-15(23)21(6-5-17)10-16(24)25/h9,12H,3-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: QRNRJVAYQIWLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyrimidin-4-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [4-(6-methoxypyrimidin-4-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [4-(6-methoxypyrimidin-4-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2814987
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.724251
• LogD (pH = 7.4): -2.7694926
• Log P: -2.7070935
• 摩尔折射率: 95.9866 cm^3
• 极化性: 36.18073 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.47
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4