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

• ChemBase编号: 625031
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cscc1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C20H30N4O3S/c1-2-21-8-10-22(11-9-21)12-13-24-16-20(27-19(24)26)4-6-23(7-5-20)18(25)17-3-14-28-15-17/h3,14-15H,2,4-13,16H2,1H3
• InChIKey: GXWFUAZQPZBFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(3-thienylcarbonyl)-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): -1.9694268
• LogD (pH = 7.4): -0.21657114
• Log P: 0.8994876
• 摩尔折射率: 110.1199 cm^3
• 极化性: 42.257687 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.85
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5