1-cyclopropyl-N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 764999
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1CN(C(=O)CC1)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O4/c24-16-8-5-12(11-22(16)13-6-7-13)17(25)20-9-10-23-19(27)15-4-2-1-3-14(15)18(26)21-23/h1-4,12-13H,5-11H2,(H,20,25)(H,21,26)
• InChIKey: XEOWSPWGYVPYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.758904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48289827
• LogD (pH = 7.4): -0.4828983
• Log P: -0.48289812
• 摩尔折射率: 97.3141 cm^3
• 极化性: 36.577827 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -1.77
• LOG S: -1.7
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5