2-acetyl-8-[(2,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 551119
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(ccc(c1)OC)OC)CC2)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)OC
• InChI: InChI=1S/C20H28N2O5/c1-14(23)22-13-20(11-17(22)19(24)25)6-8-21(9-7-20)12-15-10-16(26-2)4-5-18(15)27-3/h4-5,10,17H,6-9,11-13H2,1-3H3,(H,24,25)
• InChIKey: FUECGPBGKBYFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2,5-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.9

JChem

• 摩尔折射率: 100.5638 cm^3
• 极化性: 39.282368 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4837565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8231666
• LogD (pH = 7.4): -1.8644232
• Log P: -1.8221258