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

• ChemBase编号: 784631
• 分子式: C22H22FN3O3S
• 平均质量: 427.4917832
• 单一同位素质量: 427.1365908
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O3S/c23-17-8-6-16(7-9-17)21(28)25-10-11-26-19(12-25)20(27)24-18(22(26)29)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: CJUXYWVKHSDKBY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.330734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9209709
• LogD (pH = 7.4): 1.9205258
• Log P: 1.9209768
• 摩尔折射率: 112.9902 cm^3
• 极化性: 43.056385 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.57
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5