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

• ChemBase编号: 573502
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(=O)c2c(cn1)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3/c23-16-9-13(11-21(16)14-5-6-14)17(24)19-7-8-22-18(25)15-4-2-1-3-12(15)10-20-22/h1-4,10,13-14H,5-9,11H2,(H,19,24)
• InChIKey: ACVVIYAEWNAZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052943323
• LogD (pH = 7.4): -0.05294323
• Log P: -0.052943222
• 摩尔折射率: 92.2758 cm^3
• 极化性: 34.415333 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: -0.76
• LOG S: -2.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5