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

• ChemBase编号: 774898
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1sccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c22-15-14-9-20(8-12-2-1-5-24-12)3-4-21(14)16(23)13(19-15)6-11-7-17-10-18-11/h1-2,5,7,10,13-14H,3-4,6,8-9H2,(H,17,18)(H,19,22)/t13-,14+/m0/s1
• InChIKey: DRGYLYHCVCUSHA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(thiophen-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(thiophen-2-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(2-thienylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.858293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4274218
• LogD (pH = 7.4): -0.34469128
• Log P: -0.15401605
• 摩尔折射率: 89.2915 cm^3
• 极化性: 34.51058 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: 0.47
• LOG S: 0.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4