8-[4-(dimethylamino)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 744606
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1ccc(N(C)C)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)14-6-4-13(5-7-14)17(24)22-10-8-19(9-11-22)15(18(25)26)12-16(23)21(19)3/h4-7,15H,8-12H2,1-3H3,(H,25,26)
• InChIKey: LNDMRKRMLJVOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.215722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2980394
• LogD (pH = 7.4): -2.9624498
• Log P: -0.25294048
• 摩尔折射率: 97.9515 cm^3
• 极化性: 36.714832 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3