2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 612207
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-19(24-12-15-10-16(24)11-22-15)13-25-21(27)18-9-5-4-8-17(18)20(23-25)14-6-2-1-3-7-14/h1-9,15-16,22H,10-13H2/t15-,16-/m0/s1
• InChIKey: IWCLWJMIPPQTRC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.553695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.642057
• LogD (pH = 7.4): -0.67163974
• Log P: 1.5508491
• 摩尔折射率: 101.7581 cm^3
• 极化性: 38.735287 Å^3
• 极化表面积: 65.01 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: 1.23
• LOG S: -2.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3