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

• ChemBase编号: 602126
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCSC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CSCC1
• InChI: InChI=1S/C19H34N4O2S/c1-2-20-8-10-21(11-9-20)12-13-23-16-19(25-18(23)24)4-6-22(7-5-19)17-3-14-26-15-17/h17H,2-16H2,1H3
• InChIKey: RXYAAELYHTYMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(tetrahydro-3-thienyl)-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): -5.346129
• LogD (pH = 7.4): -1.9593143
• Log P: 0.67476994
• 摩尔折射率: 107.8141 cm^3
• 极化性: 42.353245 Å^3
• 极化表面积: 39.26 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: 1.25
• LOG S: -2.05
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5