2-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydropyrrolo[1,2-a]piperazine

• ChemBase编号: 428115
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)CC2N(CC1)CCC2
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H24N2O2/c1-14(2)13-22-17-7-3-5-15(11-17)18(21)20-10-9-19-8-4-6-16(19)12-20/h3,5,7,11,16H,1,4,6,8-10,12-13H2,2H3
• InChIKey: NGFCZGYOPVDCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydropyrrolo[1,2-a]piperazine
• IUPAC传统名: 2-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-hexahydro-1H-pyrrolo[1,2-a]piperazine
• 别名: 2-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54942244
• LogD (pH = 7.4): 1.1828693
• Log P: 2.4008622
• 摩尔折射率: 88.099 cm^3
• 极化性: 33.91998 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4