2-[1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 326398
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(c2nnc(cc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1ccc(nn1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-3-4-14(19-18-13)22-10-9-20(2)17(12-22)6-5-15(23)21(8-7-17)11-16(24)25/h3-4H,5-12H2,1-2H3,(H,24,25)
• InChIKey: YRFRQGHFSCBSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [1-methyl-4-(6-methylpyridazin-3-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [1-methyl-4-(6-methyl-3-pyridazinyl)-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.342449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2905684
• LogD (pH = 7.4): -3.328256
• Log P: -3.2823894
• 摩尔折射率: 94.8435 cm^3
• 极化性: 35.396236 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.13
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3