(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(pyridin-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 656256
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(CC2)Cc1ccncc1
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2S/c26-20-19-13-24(12-16-6-8-22-9-7-16)10-11-25(19)21(27)18(23-20)15-28-14-17-4-2-1-3-5-17/h1-9,18-19H,10-15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: PSQACUWZSKOCQK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.979864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12643938
• LogD (pH = 7.4): 1.1477947
• Log P: 1.2040067
• 摩尔折射率: 110.2878 cm^3
• 极化性: 42.984287 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6