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

• ChemBase编号: 845978
• 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)C)C)CN(Cc1cscc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C14H19N3O2S/c1-10-13(18)17-5-4-16(7-11-3-6-20-9-11)8-12(17)14(19)15(10)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3/t10-,12+/m0/s1
• InChIKey: FYZZMENOUIBZGW-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.64192
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9438573
• LogD (pH = 7.4): 0.27333286
• Log P: 0.36954084
• 摩尔折射率: 77.4081 cm^3
• 极化性: 29.917746 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: 1.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2