2-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine

• ChemBase编号: 851581
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(N2CC(OCC2)Cc2cc(OC)ccc2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-27-17-6-4-5-16(11-17)12-18-15-25(9-10-28-18)20-14-22-13-19(23-20)21(26)24-7-2-3-8-24/h4-6,11,13-14,18H,2-3,7-10,12,15H2,1H3
• InChIKey: TXOISMYMFNVJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0267715
• LogD (pH = 7.4): 2.0267723
• Log P: 2.0267723
• 摩尔折射率: 107.1026 cm^3
• 极化性: 40.37653 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.33
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5