N-(3-acetamido-4-fluorophenyl)-octahydropyrrolo[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 520067
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: C(=O)(N1CC2N(CC1)CCC2)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H21FN4O2/c1-11(22)18-15-9-12(4-5-14(15)17)19-16(23)21-8-7-20-6-2-3-13(20)10-21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: LFLGTMGYFVVZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-octahydropyrrolo[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]hexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.915347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.052774
• LogD (pH = 7.4): -0.36855772
• Log P: 1.0178592
• 摩尔折射率: 87.7318 cm^3
• 极化性: 32.059017 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.18
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2