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

• ChemBase编号: 735348
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C20H20N4O2/c21-16-10-11-17(16)22-18(25)12-24-20(26)15-9-5-4-8-14(15)19(23-24)13-6-2-1-3-7-13/h1-9,16-17H,10-12,21H2,(H,22,25)/t16-,17+/m1/s1
• InChIKey: JJNAMAMOXSCUPB-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.824841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3715692
• LogD (pH = 7.4): -0.23422481
• Log P: 1.5834802
• 摩尔折射率: 98.7004 cm^3
• 极化性: 37.62152 Å^3
• 极化表面积: 87.79 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4