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

• ChemBase编号: 567651
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(nc(ccn1)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1nccc(n1)N
• InChI: InChI=1S/C16H24N6O3/c1-20-8-9-22(15-18-6-3-12(17)19-15)11-16(20)4-2-13(23)21(7-5-16)10-14(24)25/h3,6H,2,4-5,7-11H2,1H3,(H,24,25)(H2,17,18,19)
• InChIKey: NQAJJGRUZHDAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4248
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.780936
• LogD (pH = 7.4): -3.2909598
• Log P: -3.2731044
• 摩尔折射率: 93.8563 cm^3
• 极化性: 34.79104 Å^3
• 极化表面积: 115.89 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: 2
• Log P: 1.04
• LOG S: -2.63
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 3