4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 692657
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-13(2)9-10-25-15-8-7-14(20(25)27)11-24(12-15)21(28)18-16-5-3-4-6-17(16)19(26)23-22-18/h3-6,9,14-15H,7-8,10-12H2,1-2H3,(H,23,26)/t14-,15+/m0/s1
• InChIKey: RJFLFEYUTSOVSD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5539514
• LogD (pH = 7.4): 1.5538038
• Log P: 1.5539536
• 摩尔折射率: 106.0697 cm^3
• 极化性: 39.665157 Å^3
• 极化表面积: 82.08 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: 1.53
• LOG S: -3.28
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3