2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenylpropanamide

• ChemBase编号: 692257
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(N2CC(CNC(=O)C(c3ccccc3)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,16-7-5-4-6-8-16)19(26)21-12-15-9-10-24(14-15)17-11-18(25)23(3)22-13-17/h4-8,11,13,15H,9-10,12,14H2,1-3H3,(H,21,26)
• InChIKey: WTKFJOXIYZLURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.623279
• LogD (pH = 7.4): 1.62328
• Log P: 1.62328
• 摩尔折射率: 103.293 cm^3
• 极化性: 38.690044 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.6803875
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1