2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 581488
• 分子式: C20H27FN2O5
• 平均质量: 394.4371832
• 单一同位素质量: 394.19040019
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2)C(=O)C
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H27FN2O5/c1-13(24)23-12-20(10-16(23)19(25)26)4-6-22(7-5-20)11-14-8-17(27-2)18(28-3)9-15(14)21/h8-9,16H,4-7,10-12H2,1-3H3,(H,25,26)
• InChIKey: LDESPBPMEWEWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-fluoro-4,5-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Log P: -1.6760023
• 摩尔折射率: 100.7802 cm^3
• 极化性: 39.013004 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: 3.417568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.672784
• LogD (pH = 7.4): -1.8188798

Provided by Chembridge

• Log P: 0.93
• LOG S: -2.87
• 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