8-[(3,5-dichloropyridin-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 315901
• 分子式: C16H19Cl2N3O3
• 平均质量: 372.24636
• 单一同位素质量: 371.08034684
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(Cl)cncc1Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C16H19Cl2N3O3/c1-20-14(22)6-11(15(23)24)16(20)2-4-21(5-3-16)9-10-12(17)7-19-8-13(10)18/h7-8,11H,2-6,9H2,1H3,(H,23,24)
• InChIKey: PXLGHHCGASAQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dichloropyridin-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3,5-dichloropyridin-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-dichloropyridin-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.462047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9681305
• LogD (pH = 7.4): -2.418572
• Log P: -1.9655303
• 摩尔折射率: 90.6465 cm^3
• 极化性: 35.388977 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.22
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3