4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 710389
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C22H30N2O4/c1-21(2)15-23(12-13-24(21)17-8-4-5-9-18(17)27-3)20(26)16-14-19(25)28-22(16)10-6-7-11-22/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: ILHMPMFGTIMWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.242023
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7245646
• LogD (pH = 7.4): 2.7248006
• Log P: 2.7248037
• 摩尔折射率: 106.3812 cm^3
• 极化性: 41.41123 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3