1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 704908
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: n1(CC(=O)N2CC(c3c(Cl)cccc3)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-8-19(9-11)16(23)10-20-15(22)6-5-14(21)18-20/h1-6,11H,7-10H2,(H,18,21)
• InChIKey: MCZVBTRRGBEEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.780721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63670707
• LogD (pH = 7.4): 0.63512963
• Log P: 0.6367272
• 摩尔折射率: 86.1607 cm^3
• 极化性: 32.613514 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3