(4aR,7aS)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-enoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 471219
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C=C(C)C)CCN([C@@H]2C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C=C(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-4-15-5-6-16(20-10-15)11-21-7-8-22(19(23)9-14(2)3)18-13-26(24,25)12-17(18)21/h5-6,9-10,17-18H,4,7-8,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: UYKOMIJGZQDNSE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-enoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-enoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(3-methyl-2-butenoyl)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): 0.91915125
• LogD (pH = 7.4): 0.9758499
• Log P: 0.9766262
• 摩尔折射率: 101.4305 cm^3
• 极化性: 40.351475 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.53
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4