2-(2-hydroxyethyl)-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 343366
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-19-11-14(17(26)20-13)10-16(25)21-6-4-18(5-7-21)3-2-15(24)22(12-18)8-9-23/h11,23H,2-10,12H2,1H3,(H,19,20,26)
• InChIKey: DUMNPDQWPITHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1544697
• LogD (pH = 7.4): -2.159935
• Log P: -2.1543558
• 摩尔折射率: 95.0432 cm^3
• 极化性: 36.509823 Å^3
• 极化表面积: 102.31 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: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.2
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4