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

• ChemBase编号: 848264
• 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(C(=O)C)CC2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CC3(CC2C(=O)O)CCN(CC3)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-14(23)21-6-4-20(5-7-21)11-18(19(24)25)22(13-20)12-15-8-16(26-2)10-17(9-15)27-3/h8-10,18H,4-7,11-13H2,1-3H3,(H,24,25)
• InChIKey: DBEGZDWVFYSJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3957181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8216736
• LogD (pH = 7.4): -1.8266779
• Log P: -1.8216908
• 摩尔折射率: 100.5638 cm^3
• 极化性: 39.283073 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.71
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5