3-ethyl-8-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 651574
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CCN(c3ncccn3)CC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N6O3/c1-2-23-15-19(28-18(23)27)4-8-24(9-5-19)16(26)14-22-10-12-25(13-11-22)17-20-6-3-7-21-17/h3,6-7H,2,4-5,8-15H2,1H3
• InChIKey: DZJUPIOZWKEHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.930138
• LogD (pH = 7.4): -0.2381682
• Log P: -0.21587893
• 摩尔折射率: 104.8623 cm^3
• 极化性: 39.81226 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4