3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyrazin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 657464
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1nccnc1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C20H32N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)18-16-21-6-7-22-18/h6-7,16H,2-5,8-15,17H2,1H3
• InChIKey: FWVMUSVYHMLUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyrazin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyrazin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-pyrazin-2-yl-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): -2.8190658
• LogD (pH = 7.4): -1.0907873
• Log P: 0.14816952
• 摩尔折射率: 109.436 cm^3
• 极化性: 41.920715 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.55
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6