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

• ChemBase编号: 821129
• 分子式: C20H36N4O2S
• 平均质量: 396.59044
• 单一同位素质量: 396.25589741
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCSC1)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C1CSCC1
• InChI: InChI=1S/C20H36N4O2S/c1-2-21-11-13-22(14-12-21)7-3-8-24-17-20(26-19(24)25)5-9-23(10-6-20)18-4-15-27-16-18/h18H,2-17H2,1H3
• InChIKey: ZEWQNBNNTQXZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -5.384377
• LogD (pH = 7.4): -2.0222511
• Log P: 0.73472965
• 摩尔折射率: 112.6795 cm^3
• 极化性: 44.19369 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: 1.47
• LOG S: -2.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6