(2R)-3-methyl-2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]butanamide

• ChemBase编号: 474892
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C15H18N4O3/c1-8(2)11(13(16)20)17-14(21)12-9-6-4-5-7-10(9)15(22)19(3)18-12/h4-8,11H,1-3H3,(H2,16,20)(H,17,21)/t11-/m1/s1
• InChIKey: HUPQAZCOHKSROP-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]butanamide
• IUPAC传统名: (2R)-3-methyl-2-[(3-methyl-4-oxophthalazin-1-yl)formamido]butanamide
• 别名: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.820791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5623377
• LogD (pH = 7.4): 0.56232333
• Log P: 0.56233793
• 摩尔折射率: 80.8031 cm^3
• 极化性: 30.345264 Å^3
• 极化表面积: 104.86 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: 0.13
• LOG S: -2.12
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3