(3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 493362
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N3O2/c1-10(2)15-17(24)22-6-5-21(9-14(22)16(23)20-15)8-11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: CJHQQEXCGSFABB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,4-difluorobenzyl)-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.902346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0958508
• LogD (pH = 7.4): 1.5275096
• Log P: 1.5383219
• 摩尔折射率: 84.834 cm^3
• 极化性: 32.496048 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -0.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2