8-[3-(methylsulfanyl)propanoyl]-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 474147
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCSC)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H36N4O3S/c1-17(2)22-12-9-21(10-13-22)11-14-24-16-20(27-19(24)26)5-7-23(8-6-20)18(25)4-15-28-3/h17H,4-16H2,1-3H3
• InChIKey: QFJQXBSTCKMCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(methylsulfanyl)propanoyl]-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-[3-(methylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-[3-(methylthio)propanoyl]-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): -2.3211935
• LogD (pH = 7.4): -0.6315974
• Log P: 0.7395896
• 摩尔折射率: 113.8436 cm^3
• 极化性: 44.61714 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.22
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7