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

• ChemBase编号: 860664
• 分子式: C20H21N3O3S2
• 平均质量: 415.52904
• 单一同位素质量: 415.10243355
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O3S2/c24-18-16-11-22(20(26)17-7-4-10-28-17)8-9-23(16)19(25)15(21-18)13-27-12-14-5-2-1-3-6-14/h1-7,10,15-16H,8-9,11-13H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: VNXMKNZRNPCVBM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7566395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.691154
• LogD (pH = 7.4): 1.690987
• Log P: 1.6911561
• 摩尔折射率: 109.6637 cm^3
• 极化性: 42.067787 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: 2.6
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5