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

• ChemBase编号: 445502
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncccn2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ncccn1
• InChI: InChI=1S/C17H25N5O3/c1-20-9-10-21(11-14-18-6-2-7-19-14)13-17(20)4-3-15(23)22(8-5-17)12-16(24)25/h2,6-7H,3-5,8-13H2,1H3,(H,24,25)
• InChIKey: VYNMTZVTMXQUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5883803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6994824
• LogD (pH = 7.4): -3.7206643
• Log P: -3.6973035
• 摩尔折射率: 92.5212 cm^3
• 极化性: 35.837036 Å^3
• 极化表面积: 89.87 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: -0.4
• LOG S: -2.7
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4