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

• ChemBase编号: 785915
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1sccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccs1
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)13-15(20)18-6-5-17(8-11-4-3-7-21-11)9-12(18)14(19)16-13/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: XOPWLFWWQTZSRT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.200105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32530156
• LogD (pH = 7.4): 1.0255173
• Log P: 1.1657994
• 摩尔折射率: 81.2911 cm^3
• 极化性: 31.753561 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: 0.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2