(4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 749652
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H21N5O3S/c1-13-7-21-15(9-20-13)18(24)23-6-5-22(10-14-3-2-4-19-8-14)16-11-27(25,26)12-17(16)23/h2-4,7-9,16-17H,5-6,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: BBYWNURXPCNCFO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5410233
• LogD (pH = 7.4): -1.5134382
• Log P: -1.5130749
• 摩尔折射率: 98.2835 cm^3
• 极化性: 39.02662 Å^3
• 极化表面积: 96.36 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: 7
• 质子供体: 0
• Log P: -1.28
• LOG S: -0.94
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 3