2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 563985
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1c(N2CC(CNC(=O)CN3Cc4c(C3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O2/c1-23-20(27)8-18(10-22-23)25-7-6-15(11-25)9-21-19(26)14-24-12-16-4-2-3-5-17(16)13-24/h2-5,8,10,15H,6-7,9,11-14H2,1H3,(H,21,26)
• InChIKey: JWUNTEVZUGIEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.483226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80755186
• LogD (pH = 7.4): 0.02381173
• Log P: 0.05713853
• 摩尔折射率: 106.0918 cm^3
• 极化性: 39.48789 Å^3
• 极化表面积: 68.25 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: 0.66
• LOG S: -2.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5