8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 706688
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-21-18(23)14-17(19(24)25)20(21)9-12-22(13-10-20)11-3-4-15-5-7-16(26-2)8-6-15/h3-8,17H,9-14H2,1-2H3,(H,24,25)/b4-3+
• InChIKey: DICJIIZWIXDMCA-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0335455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5755321
• LogD (pH = 7.4): -1.6122661
• Log P: -1.568704
• 摩尔折射率: 99.9756 cm^3
• 极化性: 38.414192 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5