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

• ChemBase编号: 541014
• 分子式: C21H39N5O2
• 平均质量: 393.56666
• 单一同位素质量: 393.31037551
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CNCCC1)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C21H39N5O2/c1-2-23-13-15-24(16-14-23)9-4-10-26-18-21(28-20(26)27)6-11-25(12-7-21)19-5-3-8-22-17-19/h19,22H,2-18H2,1H3
• InChIKey: ZGSZYCFYWDNSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-piperidin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.021371
• LogD (pH = 7.4): -3.5377476
• Log P: 0.19909775
• 摩尔折射率: 112.8734 cm^3
• 极化性: 44.499268 Å^3
• 极化表面积: 51.29 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: 1
• Log P: 0.87
• LOG S: -1.8
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 6