(4aR,7aS)-1-ethyl-4-(6-phenylpyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 330598
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(c4ccccc4)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-2-22-11-12-23(19-14-27(25,26)13-18(19)22)20(24)17-10-6-9-16(21-17)15-7-4-3-5-8-15/h3-10,18-19H,2,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: HKPYUUMKZDTFJF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(6-phenylpyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(6-phenylpyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(6-phenylpyridin-2-yl)carbonyl]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): 1.3512591
• LogD (pH = 7.4): 1.4548166
• Log P: 1.4563103
• 摩尔折射率: 102.906 cm^3
• 极化性: 42.189648 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3