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

• ChemBase编号: 525666
• 分子式: C19H31N7O3
• 平均质量: 405.49454
• 单一同位素质量: 405.24883789
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1ncnc1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H31N7O3/c1-2-22-7-9-23(10-8-22)11-12-25-14-19(29-18(25)28)3-5-24(6-4-19)17(27)13-26-16-20-15-21-26/h15-16H,2-14H2,1H3
• InChIKey: IYFNBWTXZYBKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1H-1,2,4-triazol-1-ylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1883326
• LogD (pH = 7.4): -2.4352748
• Log P: -1.3192135
• 摩尔折射率: 119.92 cm^3
• 极化性: 41.60521 Å^3
• 极化表面积: 87.04 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: 7
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.65
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6