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

• ChemBase编号: 430123
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cscc1)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C20H23N3O2S/c1-21-17(11-15-5-3-2-4-6-15)20(25)23-9-8-22(13-18(23)19(21)24)12-16-7-10-26-14-16/h2-7,10,14,17-18H,8-9,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: PDVQOELVRKOFMJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610058
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7124694
• LogD (pH = 7.4): 1.9296592
• Log P: 2.0258672
• 摩尔折射率: 102.0271 cm^3
• 极化性: 39.47549 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -0.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4