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

• ChemBase编号: 528927
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1cscc1)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccsc1
• InChI: InChI=1S/C14H19N3O3S/c1-9(18)12-14(20)17-4-3-16(6-10-2-5-21-8-10)7-11(17)13(19)15-12/h2,5,8-9,11-12,18H,3-4,6-7H2,1H3,(H,15,19)/t9-,11+,12+/m0/s1
• InChIKey: VSHFSAAGEFVEKH-MVWJERBFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7496566
• LogD (pH = 7.4): -0.5711975
• Log P: -0.4844702
• 摩尔折射率: 78.4739 cm^3
• 极化性: 30.579279 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: 0.67
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3