2-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 755346
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-15-18-5-3-4-16(11-18)10-17-8-9-24(13-17)21(27)14-25-22(28)20-7-2-1-6-19(20)12-23-25/h1-7,11-12,17,26H,8-10,13-15H2
• InChIKey: ITLIQPGWXDIEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]phthalazin-1-one
• 别名: 2-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.906192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.913751
• LogD (pH = 7.4): 1.913751
• Log P: 1.913751
• 摩尔折射率: 108.2989 cm^3
• 极化性: 40.410313 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5