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

• ChemBase编号: 480700
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: C1(=O)N(CC2(O1)CCN(c1nccs1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccs1
• InChI: InChI=1S/C19H31N5O2S/c1-2-21-11-13-22(14-12-21)7-3-8-24-16-19(26-18(24)25)4-9-23(10-5-19)17-20-6-15-27-17/h6,15H,2-5,7-14,16H2,1H3
• InChIKey: YXEGAPBFSUTNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1,3-thiazol-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1,3-thiazol-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1,3-thiazol-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6368173
• LogD (pH = 7.4): 0.09312162
• Log P: 1.3320997
• 摩尔折射率: 108.118 cm^3
• 极化性: 41.49695 Å^3
• 极化表面积: 52.15 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: 0.78
• LOG S: -1.73
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6