8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 481788
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(OCCN(C)C)ccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C21H31N3O4/c1-22(2)11-12-28-17-6-4-5-16(13-17)15-24-9-7-21(8-10-24)18(20(26)27)14-19(25)23(21)3/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,26,27)
• InChIKey: GTBPBHSOKXLXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{3-[2-(dimethylamino)ethoxy]benzyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.741635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.851319
• LogD (pH = 7.4): -3.0710464
• Log P: -2.469462
• 摩尔折射率: 107.6761 cm^3
• 极化性: 41.950607 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 1.09
• LOG S: -2.97
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7