2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 612777
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-17-10-11-23(12-18(17)26)19(27)13-24-21(28)16-9-5-4-8-15(16)20(22-24)14-6-2-1-3-7-14/h1-9,17-18,25-26H,10-13H2/t17-,18-/m0/s1
• InChIKey: RCSXJCFKOXWUTJ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-4-phenylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.641388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70657337
• LogD (pH = 7.4): 0.7065732
• Log P: 0.7065734
• 摩尔折射率: 103.5873 cm^3
• 极化性: 39.202606 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3