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

• ChemBase编号: 593990
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H36N4O3/c1-3-23-13-15-24(16-14-23)9-4-10-26-18-22(29-21(26)27)7-11-25(12-8-22)17-20-6-5-19(2)28-20/h5-6H,3-4,7-18H2,1-2H3
• InChIKey: WSWITJRMDCPJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -4.4764953
• LogD (pH = 7.4): -0.97494876
• Log P: 1.0822177
• 摩尔折射率: 115.091 cm^3
• 极化性: 44.560337 Å^3
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.72
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 7