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

• ChemBase编号: 611293
• 分子式: C16H18ClN5O2S
• 平均质量: 379.86442
• 单一同位素质量: 379.08697352
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H18ClN5O2S/c17-14-2-1-11(25-14)7-21-3-4-22-13(8-21)15(23)20-12(16(22)24)5-10-6-18-9-19-10/h1-2,6,9,12-13H,3-5,7-8H2,(H,18,19)(H,20,23)/t12-,13+/m0/s1
• InChIKey: GHDWEOYKAYLPAO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7766286
• LogD (pH = 7.4): 0.54827714
• Log P: 0.6160246
• 摩尔折射率: 93.2562 cm^3
• 极化性: 36.491108 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -0.62
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4