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

• ChemBase编号: 753161
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C
• InChI: InChI=1S/C17H32N4O2/c1-3-19-11-13-20(14-12-19)7-4-8-21-15-17(23-16(21)22)5-9-18(2)10-6-17/h3-15H2,1-2H3
• InChIKey: PTMIYUIVXFDWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-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): -5.7633924
• LogD (pH = 7.4): -2.2881007
• Log P: 0.09793663
• 摩尔折射率: 92.9378 cm^3
• 极化性: 36.335384 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.23
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5