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

• ChemBase编号: 368365
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C17H21N5O2S/c1-11-2-5-25-15(11)9-21-3-4-22-14(8-21)16(23)20-13(17(22)24)6-12-7-18-10-19-12/h2,5,7,10,13-14H,3-4,6,8-9H2,1H3,(H,18,19)(H,20,23)/t13-,14+/m0/s1
• InChIKey: NLVMNWCWQBBFKI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2777877
• LogD (pH = 7.4): 0.028207464
• Log P: 0.35940534
• 摩尔折射率: 94.3327 cm^3
• 极化性: 36.26131 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: 0.92
• LOG S: -0.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4