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

• ChemBase编号: 695630
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(ccc2)C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-4-3-5-16(20-15)12-22-11-10-21(2)19(14-22)7-6-17(24)23(9-8-19)13-18(25)26/h3-5H,6-14H2,1-2H3,(H,25,26)
• InChIKey: TWXORTAPGHGOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6177251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0338616
• LogD (pH = 7.4): -2.9972413
• Log P: -2.9870002
• 摩尔折射率: 98.2586 cm^3
• 极化性: 38.463177 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.74
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4