2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-octahydropyrrolo[1,2-a]piperazine

• ChemBase编号: 531624
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)CC2N(CC1)CCC2
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H26N2O3/c1-3-12-24-17-8-7-15(13-18(17)23-4-2)19(22)21-11-10-20-9-5-6-16(20)14-21/h3,7-8,13,16H,1,4-6,9-12,14H2,2H3
• InChIKey: YVICVJFEYQGCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-octahydropyrrolo[1,2-a]piperazine
• IUPAC传统名: 2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
• 别名: 2-[4-(allyloxy)-3-ethoxybenzoyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59128386
• LogD (pH = 7.4): 1.1417165
• Log P: 2.3566377
• 摩尔折射率: 95.0288 cm^3
• 极化性: 36.438137 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6