2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 848054
• 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)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-19-10-14(17(26)20-13)9-16(25)21-6-2-4-18(11-21)5-3-15(24)22(12-18)7-8-23/h10,23H,2-9,11-12H2,1H3,(H,19,20,26)
• InChIKey: BYYCFHQPDYDNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-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): -1.9985659
• LogD (pH = 7.4): -2.0040276
• Log P: -1.9984483
• 摩尔折射率: 94.8892 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: -0.99
• LOG S: -2.31
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4