4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 620140
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-11-4-2-3-5-13(11)17(24)6-7-20(10-17)15(22)9-12-8-14(21)18-19-16(12)23/h2-5,8,24H,6-7,9-10H2,1H3,(H,18,21)(H,19,23)
• InChIKey: NKORYHUQLBVMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.101637
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63392025
• LogD (pH = 7.4): -0.6346746
• Log P: -0.6339106
• 摩尔折射率: 87.2928 cm^3
• 极化性: 33.106976 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.95
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3