3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(pyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 396478
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H31N5O3/c1-2-23-11-13-24(14-12-23)15-16-26-17-21(29-20(26)28)6-9-25(10-7-21)19(27)18-5-3-4-8-22-18/h3-5,8H,2,6-7,9-17H2,1H3
• InChIKey: VOYGLUGJCBGENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(pyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(pyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(pyridin-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5817063
• LogD (pH = 7.4): -0.82883537
• Log P: 0.28722358
• 摩尔折射率: 110.4852 cm^3
• 极化性: 42.681362 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.27
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5