8-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 754361
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(OCCN(C)C)cccc1)CC2
• Canonical SMILES: CN(CCOc1ccccc1CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C20H29N3O4/c1-22(2)11-12-27-17-6-4-3-5-15(17)14-23-9-7-20(8-10-23)16(19(25)26)13-18(24)21-20/h3-6,16H,7-14H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: ZVQPUZKPRDZIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{2-[2-(dimethylamino)ethoxy]benzyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4933426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.903513
• LogD (pH = 7.4): -3.1323507
• Log P: -2.7396677
• 摩尔折射率: 102.7794 cm^3
• 极化性: 40.113132 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.28
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7