2-{3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 611602
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C#N)cccn1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ncccc1C#N
• InChI: InChI=1S/C22H32N6O2/c1-2-25-13-15-26(16-14-25)9-4-10-28-18-22(30-21(28)29)6-11-27(12-7-22)20-19(17-23)5-3-8-24-20/h3,5,8H,2,4,6-7,9-16,18H2,1H3
• InChIKey: IBEKJZBPKFJATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7461103
• LogD (pH = 7.4): -0.017028904
• Log P: 1.2219381
• 摩尔折射率: 117.3145 cm^3
• 极化性: 44.64421 Å^3
• 极化表面积: 75.94 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: 1.17
• LOG S: -2.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6