2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 446941
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H19N3O3/c19-13-3-4-15(21)18(17-13)6-5-16-14(20)9-12-8-10-1-2-11(12)7-10/h1-4,10-12H,5-9H2,(H,16,20)(H,17,19)/t10-,11+,12+/m1/s1
• InChIKey: LWSOTLBSQCXQIG-WOPDTQHZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.7319145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36249855
• LogD (pH = 7.4): -0.3626752
• Log P: -0.36249608
• 摩尔折射率: 78.5296 cm^3
• 极化性: 29.36205 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.58
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5