2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 795141
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CCCC2)nc(OC(CN2CCCC2)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-2-3-8-16(15-22-9-4-5-10-22)25-18-14-20-13-17(21-18)19(24)23-11-6-7-12-23/h2,13-14,16H,1,3-12,15H2
• InChIKey: BOPPWSOZQQQPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1218158
• LogD (pH = 7.4): 0.52430946
• Log P: 2.0130162
• 摩尔折射率: 98.3107 cm^3
• 极化性: 37.67082 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8