8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 325026
• 分子式: C15H19Cl2N5O
• 平均质量: 356.25026
• 单一同位素质量: 355.09666561
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(Cl)cncc1Cl)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C15H19Cl2N5O/c1-21(2)14-19-13(23)15(20-14)3-5-22(6-4-15)9-10-11(16)7-18-8-12(10)17/h7-8H,3-6,9H2,1-2H3,(H,19,20,23)
• InChIKey: QDHAHMPMRJHCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.52681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3454688
• LogD (pH = 7.4): 1.030095
• Log P: 1.1290365
• 摩尔折射率: 90.8508 cm^3
• 极化性: 34.841854 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 3