2-(2,3-difluoro-6-methoxybenzoyl)-octahydropyrrolo[1,2-a]piperazine

• ChemBase编号: 585754
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN2C(C1)CCC2)F)F
• InChI: InChI=1S/C15H18F2N2O2/c1-21-12-5-4-11(16)14(17)13(12)15(20)19-8-7-18-6-2-3-10(18)9-19/h4-5,10H,2-3,6-9H2,1H3
• InChIKey: JIZCPBMYZDQZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-6-methoxybenzoyl)-octahydropyrrolo[1,2-a]piperazine
• IUPAC传统名: 2-(2,3-difluoro-6-methoxybenzoyl)-hexahydro-1H-pyrrolo[1,2-a]piperazine
• 别名: 2-(2,3-difluoro-6-methoxybenzoyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.35
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0074509
• LogD (pH = 7.4): 0.7642235
• Log P: 1.711655
• 摩尔折射率: 75.0871 cm^3
• 极化性: 28.078926 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2