7-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 632923
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CN1CCN(c3cc(ccc3)C)CC1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-3-2-4-16(11-15)23-9-7-22(8-10-23)13-18(26)24-6-5-20(14-24)12-17(25)21-19(20)27/h2-4,11H,5-10,12-14H2,1H3,(H,21,25,27)
• InChIKey: OFEPWYUHJHMCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77893597
• LogD (pH = 7.4): 0.3529139
• Log P: 0.43002552
• 摩尔折射率: 102.4168 cm^3
• 极化性: 39.025524 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.29
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3