N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 380588
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-14-16-9-5-6-10-17(16)21(27)25(24-14)13-20(26)23-19-12-11-18(19)22-15-7-3-2-4-8-15/h5-6,9-10,15,18-19,22H,2-4,7-8,11-13H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: VVJNFQNHVOIMBB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.045193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3021576
• LogD (pH = 7.4): -0.5551146
• Log P: 1.9136256
• 摩尔折射率: 104.3165 cm^3
• 极化性: 40.206505 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5