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

• ChemBase编号: 610935
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1ccc(N(C)C)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1ccc(cc1)N(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-21(2)14-5-3-13(4-6-14)11-17(24)22-9-7-19(8-10-22)15(18(25)26)12-16(23)20-19/h3-6,15H,7-12H2,1-2H3,(H,20,23)(H,25,26)
• InChIKey: SEZXHIWXLPXUTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5621941
• LogD (pH = 7.4): -3.1637127
• Log P: -1.252759
• 摩尔折射率: 97.1062 cm^3
• 极化性: 36.924145 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4