2-methoxy-1-[9-(4-propylpiperazin-1-yl)-3-azaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 846203
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)COC)CCC2(CC1)CCC(N1CCN(CC1)CCC)CC2
• Canonical SMILES: CCCN1CCN(CC1)C1CCC2(CC1)CCN(CC2)C(=O)COC
• InChI: InChI=1S/C20H37N3O2/c1-3-10-21-13-15-22(16-14-21)18-4-6-20(7-5-18)8-11-23(12-9-20)19(24)17-25-2/h18H,3-17H2,1-2H3
• InChIKey: LBAVNELFSZXVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[9-(4-propylpiperazin-1-yl)-3-azaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[9-(4-propylpiperazin-1-yl)-3-azaspiro[5.5]undecan-3-yl]ethanone
• 别名: 3-(methoxyacetyl)-9-(4-propylpiperazin-1-yl)-3-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.717499
• LogD (pH = 7.4): -0.25906143
• Log P: 1.5988326
• 摩尔折射率: 102.5982 cm^3
• 极化性: 40.332287 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5