(4aS,7aR)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 394434
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-14-16(19(24)23(21(14)3)15-7-5-4-6-8-15)11-22-10-9-20(2)17-12-27(25,26)13-18(17)22/h4-8,17-18H,9-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VVJIORAPFJWFIB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1,5-dimethyl-4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1820359
• LogD (pH = 7.4): -0.36270675
• Log P: -0.33049175
• 摩尔折射率: 105.2677 cm^3
• 极化性: 41.410534 Å^3
• 极化表面积: 64.17 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: -0.51
• LOG S: -2.92
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3