N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 475547
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C20H20N4O3/c25-17-11-21-10-16(17)22-18(26)12-24-20(27)15-9-5-4-8-14(15)19(23-24)13-6-2-1-3-7-13/h1-9,16-17,21,25H,10-12H2,(H,22,26)/t16-,17-/m1/s1
• InChIKey: HEZLDQRFUFEYQM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.946076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4464872
• LogD (pH = 7.4): -1.4928898
• Log P: 0.74863625
• 摩尔折射率: 100.2573 cm^3
• 极化性: 38.253193 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4