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

• ChemBase编号: 604882
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3S/c1-16-7-9-18(10-8-16)22(28)25-11-12-26-20(13-25)21(27)24-19(23(26)29)15-30-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: BRSCWXYSRNNZQO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2916946
• LogD (pH = 7.4): 2.2915802
• Log P: 2.2916963
• 摩尔折射率: 117.815 cm^3
• 极化性: 45.120964 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: 3.33
• LOG S: -3.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5