2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]propanamide

• ChemBase编号: 657141
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N1(C(C(=O)NCCn2[nH]c(=O)ccc2=O)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(C(=O)NCCn1[nH]c(=O)ccc1=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H24N4O4/c1-10-8-18(9-11(2)23-10)12(3)15(22)16-6-7-19-14(21)5-4-13(20)17-19/h4-5,10-12H,6-9H2,1-3H3,(H,16,22)(H,17,20)/t10-,11+,12?
• InChIKey: YUUMTSKKHZPCNU-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]propanamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]propanamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.526663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9040371
• LogD (pH = 7.4): -0.94176656
• Log P: -0.8935094
• 摩尔折射率: 84.7767 cm^3
• 极化性: 32.58499 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.43
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5