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

• ChemBase编号: 609044
• 分子式: C22H40N4O2
• 平均质量: 392.5786
• 单一同位素质量: 392.31512654
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCC1)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H40N4O2/c1-2-23-15-17-24(18-16-23)11-6-12-26-19-22(28-21(26)27)9-13-25(14-10-22)20-7-4-3-5-8-20/h20H,2-19H2,1H3
• InChIKey: QKSASXFUTIVMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclohexyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclohexyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -4.496222
• LogD (pH = 7.4): -1.6411312
• Log P: 1.8972071
• 摩尔折射率: 113.952 cm^3
• 极化性: 44.81391 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: 2.85
• LOG S: -3.49
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6