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

• ChemBase编号: 384434
• 分子式: C19H36N4O2S
• 平均质量: 384.57974
• 单一同位素质量: 384.25589741
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCSC)CCN1CCN(CC1)CC
• Canonical SMILES: CSCCCN1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC
• InChI: InChI=1S/C19H36N4O2S/c1-3-20-10-12-22(13-11-20)14-15-23-17-19(25-18(23)24)5-8-21(9-6-19)7-4-16-26-2/h3-17H2,1-2H3
• InChIKey: JSQKQPXTCRWTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[3-(methylsulfanyl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[3-(methylsulfanyl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[3-(methylthio)propyl]-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): -5.0528297
• LogD (pH = 7.4): -1.7357894
• Log P: 1.0462133
• 摩尔折射率: 109.9097 cm^3
• 极化性: 43.078518 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.45
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8