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

• ChemBase编号: 492657
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H24N4O4/c1-25-11-10-19-7-2-4-17(15(19)23)5-9-21(13-17)14(22)12-20-8-3-6-18-16(20)24/h3,6,8H,2,4-5,7,9-13H2,1H3
• InChIKey: ZKYSXHRDSKNVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3994044
• LogD (pH = 7.4): -1.399404
• Log P: -1.399404
• 摩尔折射率: 91.3321 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.2
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5