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

• ChemBase编号: 339072
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1sccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C14H19N3O2S/c1-2-11-14(19)17-6-5-16(8-10-4-3-7-20-10)9-12(17)13(18)15-11/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,15,18)/t11-,12+/m0/s1
• InChIKey: XRYNOOMUQGGDDY-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.182224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6902745
• LogD (pH = 7.4): 0.6605386
• Log P: 0.8008266
• 摩尔折射率: 76.8195 cm^3
• 极化性: 29.9203 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: 1.75
• LOG S: 0.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2