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

• ChemBase编号: 640282
• 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(Cc1cc(cc(c1)OC)OC)CC2)C(=O)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC(N(C3)C(=O)C)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-14(23)22-13-20(11-18(22)19(24)25)4-6-21(7-5-20)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: ZRLZBDVITOLJNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 79.31 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.573974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8242596
• LogD (pH = 7.4): -1.8523734
• Log P: -1.8222948
• 摩尔折射率: 100.5638 cm^3
• 极化性: 39.283077 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5