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

• ChemBase编号: 862758
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O4S/c23-13-5-3-12(4-6-13)10-14-18(25)22-8-7-21(11-15(22)17(24)20-14)19(26)16-2-1-9-27-16/h1-6,9,14-15,23H,7-8,10-11H2,(H,20,24)/t14-,15+/m0/s1
• InChIKey: FFPSGWKPTOOEMD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.98
• LOG S: -1.73
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 99.2245 cm^3
• 极化性: 37.81314 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.472233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9876152
• LogD (pH = 7.4): 0.98404706
• Log P: 0.9876609