8-[2-(3,4-dichlorophenoxy)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 471653
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: C12(N=C(NC1=O)C)CCN(C(=O)COc1cc(c(cc1)Cl)Cl)CC2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)COc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O3/c1-10-19-15(23)16(20-10)4-6-21(7-5-16)14(22)9-24-11-2-3-12(17)13(18)8-11/h2-3,8H,4-7,9H2,1H3,(H,19,20,23)
• InChIKey: FOTWBWWMOORMKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0987692
• LogD (pH = 7.4): 1.1027752
• Log P: 1.1028271
• 摩尔折射率: 89.7603 cm^3
• 极化性: 35.007137 Å^3
• 极化表面积: 71.0 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: -0.23
• LOG S: -3.02
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3