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

• ChemBase编号: 473475
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C)c1cccs1
• InChI: InChI=1S/C14H17N3O4S/c1-8(18)11-14(21)17-5-4-16(7-9(17)12(19)15-11)13(20)10-3-2-6-22-10/h2-3,6,8-9,11,18H,4-5,7H2,1H3,(H,15,19)/t8-,9+,11+/m0/s1
• InChIKey: LIAKQXHUFDGDBO-IQJOONFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.340247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99544066
• LogD (pH = 7.4): -0.9958763
• Log P: -0.9954351
• 摩尔折射率: 78.5871 cm^3
• 极化性: 30.168222 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -0.23
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2