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

• ChemBase编号: 498730
• 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)CSCCC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN1CCN(CC1)CC
• InChI: InChI=1S/C20H36N4O3S/c1-3-15-28-16-18(25)23-7-5-20(6-8-23)17-24(19(26)27-20)14-13-22-11-9-21(4-2)10-12-22/h3-17H2,1-2H3
• InChIKey: BGVVKTPINFOWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(propylthio)acetyl]-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): -2.214916
• LogD (pH = 7.4): -0.4620605
• Log P: 0.65399826
• 摩尔折射率: 114.1456 cm^3
• 极化性: 44.620975 Å^3
• 极化表面积: 56.33 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: 1.69
• LOG S: -3.65
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8