(3S,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2,3-dimethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 570224
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-11-4-5-13(8-14(11)18)9-20-6-7-21-15(10-20)17(23)19(3)12(2)16(21)22/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1
• InChIKey: YQUNCZZKVVTVKQ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2,3-dimethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2,3-dimethyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-fluoro-4-methylbenzyl)-2,3-dimethyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.641937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25196517
• LogD (pH = 7.4): 1.1992458
• Log P: 1.2452222
• 摩尔折射率: 85.5599 cm^3
• 极化性: 32.68506 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.81
• LOG S: 0.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2