(4aR,7aS)-1-(2-methylpropyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 654643
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cnccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C18H27N3O3S/c1-14(2)11-20-8-9-21(17-13-25(23,24)12-16(17)20)18(22)6-5-15-4-3-7-19-10-15/h3-4,7,10,14,16-17H,5-6,8-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NPFBSPMFEWTDRL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[3-(3-pyridinyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24315837
• LogD (pH = 7.4): 0.33658612
• Log P: 0.34961355
• 摩尔折射率: 96.1618 cm^3
• 极化性: 38.835552 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.52
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5