(3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 862777
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C20H22ClN3O3S/c1-27-14-4-2-13(3-5-14)10-16-20(26)24-9-8-23(12-17(24)19(25)22-16)11-15-6-7-18(21)28-15/h2-7,16-17H,8-12H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: RPTKPFLGQQHZEV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(5-chloro-2-thienyl)methyl]-3-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.255534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9366739
• LogD (pH = 7.4): 2.5299237
• Log P: 2.547
• 摩尔折射率: 107.3424 cm^3
• 极化性: 42.130928 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -1.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4