(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylpyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 492591
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cnc3)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-7-15(9-20-8-13)19(23)22-6-5-21(10-16-4-3-14(2)26-16)17-11-27(24,25)12-18(17)22/h3-4,7-9,17-18H,5-6,10-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: WPOGDWIGAWZGID-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-3-pyridinyl)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): 0.12330435
• LogD (pH = 7.4): 0.17755207
• Log P: 0.17827882
• 摩尔折射率: 100.9596 cm^3
• 极化性: 39.441254 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.55
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3