N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 423348
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-25-16-10-21(3)9-15(16)19-17(23)11-22-18(24)14-8-6-5-7-13(14)12(2)20-22/h5-8,15-16H,4,9-11H2,1-3H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: DIYOOJIINATQRA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.144519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9748336
• LogD (pH = 7.4): -0.2627385
• Log P: 0.22991309
• 摩尔折射率: 94.8791 cm^3
• 极化性: 36.123825 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5