2-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 448846
• 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)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-13-14-6-4-5-7-15(14)17(24)22(19-13)10-16(23)21-9-8-18(25,12-21)11-20(2)3/h4-7,25H,8-12H2,1-3H3
• InChIKey: CSOKILVBSLBSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 13.972559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.818404
• LogD (pH = 7.4): -2.2204957
• Log P: -0.6223839
• 摩尔折射率: 95.3608 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: -0.92
• LOG S: -2.24
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4