9-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465489
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(CC(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(nc(nc1C)N)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2c(C)nc(nc2C)N)CCC1=O
• InChI: InChI=1S/C21H33N5O3/c1-15-17(16(2)24-20(22)23-15)13-19(28)25-10-7-21(8-11-25)6-5-18(27)26(14-21)9-4-12-29-3/h4-14H2,1-3H3,(H2,22,23,24)
• InChIKey: DRNAAGDSEFOOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83313626
• LogD (pH = 7.4): -0.66462654
• Log P: -0.6619788
• 摩尔折射率: 112.5459 cm^3
• 极化性: 42.51484 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.75
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6