2-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 689841
• 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)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cn1nc(C)c2c(c1=O)cccc2)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-15-6-4-5-7-16(15)18(25)22(19-12)10-17(24)21-9-13(20(2)3)8-14(21)11-23/h4-7,13-14,23H,8-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: VJJHZBASVYPGHY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.960348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3614867
• LogD (pH = 7.4): -1.6101865
• Log P: -0.48638555
• 摩尔折射率: 95.1414 cm^3
• 极化性: 36.052963 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.27
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4