2-acetyl-8-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 754764
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)O)OC)CC2)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-13(22)21-12-19(10-15(21)18(24)25)5-7-20(8-6-19)11-14-3-4-16(23)17(9-14)26-2/h3-4,9,15,23H,5-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: BJSYGRCXHIZYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-hydroxy-3-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6047254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9704449
• LogD (pH = 7.4): -1.9975964
• Log P: -1.9682456
• 摩尔折射率: 96.0815 cm^3
• 极化性: 37.381023 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4