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

• ChemBase编号: 817489
• 分子式: C25H25FN4O2S2
• 平均质量: 496.6200032
• 单一同位素质量: 496.14029628
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C25H25FN4O2S2/c26-19-8-6-18(7-9-19)20-16-34-23(27-20)13-29-10-11-30-22(12-29)24(31)28-21(25(30)32)15-33-14-17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H,28,31)/t21-,22+/m0/s1
• InChIKey: XNNLPQHGTAWKQX-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.831719
• LogD (pH = 7.4): 3.3176992
• Log P: 3.329416
• 摩尔折射率: 131.9607 cm^3
• 极化性: 52.264763 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -3.7
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7