2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide

• ChemBase编号: 424544
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N5O3/c1-14-15-5-3-4-6-16(15)20(27)25(22-14)11-19(26)21-17-12-28-13-18(17)24-9-7-23(2)8-10-24/h3-6,17-18H,7-13H2,1-2H3,(H,21,26)/t17-,18-/m0/s1
• InChIKey: NRTVHTHMEZTGNT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.140187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5714734
• LogD (pH = 7.4): -0.8372059
• Log P: -0.2797753
• 摩尔折射率: 106.1806 cm^3
• 极化性: 40.60452 Å^3
• 极化表面积: 77.48 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4