(3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2,3-dimethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 860537
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C19H21FN4O2S/c1-12-18(25)24-8-7-23(9-16(24)19(26)22(12)2)10-17-21-15(11-27-17)13-3-5-14(20)6-4-13/h3-6,11-12,16H,7-10H2,1-2H3/t12-,16+/m0/s1
• InChIKey: ZWJBVOGWNGZZPL-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.63856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9461557
• LogD (pH = 7.4): 1.4830825
• Log P: 1.4968357
• 摩尔折射率: 99.8183 cm^3
• 极化性: 39.636406 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -0.61
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3