4-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 740690
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCOCC2)nc(OC(CN2CCCC2)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-3-6-16(15-22-7-4-5-8-22)26-18-14-20-13-17(21-18)19(24)23-9-11-25-12-10-23/h2,13-14,16H,1,3-12,15H2
• InChIKey: AQMJPTKTKCSVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7460328
• LogD (pH = 7.4): -0.09985241
• Log P: 1.3887182
• 摩尔折射率: 99.8442 cm^3
• 极化性: 38.378086 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8