7-(2-hydroxyethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 445692
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2c(=O)[nH]cnc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c21-7-6-19-4-1-2-16(15(19)24)3-5-20(10-16)13(22)8-12-9-17-11-18-14(12)23/h9,11,21H,1-8,10H2,(H,17,18,23)
• InChIKey: KTRKBSWOYKBDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.377996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1357908
• LogD (pH = 7.4): -2.1397135
• Log P: -2.1356888
• 摩尔折射率: 86.0035 cm^3
• 极化性: 32.853745 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: -1.86
• LOG S: -1.36
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4