3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 706222
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H34N4O3/c1-3-22-10-12-23(13-11-22)14-15-25-17-21(28-20(25)26)6-8-24(9-7-21)16-19-5-4-18(2)27-19/h4-5H,3,6-17H2,1-2H3
• InChIKey: DUFNDUCKLNBMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(5-methyl-2-furyl)methyl]-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): -4.438247
• LogD (pH = 7.4): -0.9120119
• Log P: 1.0222579
• 摩尔折射率: 110.2256 cm^3
• 极化性: 42.720993 Å^3
• 极化表面积: 52.4 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.43
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 6