1-cyclopentyl-5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 585402
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(=O)c2c(cn1)cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-18-11-15(13-23(18)16-6-2-3-7-16)19(26)21-9-10-24-20(27)17-8-4-1-5-14(17)12-22-24/h1,4-5,8,12,15-16H,2-3,6-7,9-11,13H2,(H,21,26)
• InChIKey: JYTXAMPYBHOGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.281963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8361939
• LogD (pH = 7.4): 0.8361941
• Log P: 0.8361941
• 摩尔折射率: 101.4778 cm^3
• 极化性: 38.081944 Å^3
• 极化表面积: 82.08 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: 0.37
• LOG S: -2.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5