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

• ChemBase编号: 460575
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(ccs1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C21H34N4O2S/c1-3-22-9-11-23(12-10-22)13-14-25-17-21(27-20(25)26)5-7-24(8-6-21)16-19-18(2)4-15-28-19/h4,15H,3,5-14,16-17H2,1-2H3
• InChIKey: DXPCQXVSMZYGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(3-methyl-2-thienyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.827642
• LogD (pH = 7.4): -0.43754047
• Log P: 2.188753
• 摩尔折射率: 114.6161 cm^3
• 极化性: 44.498905 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.99
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6