(4aR,7aS)-1-methyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 694484
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N4O4S/c1-19-7-8-21(14-10-26(24,25)9-13(14)19)17(23)15-11-5-3-4-6-12(11)16(22)20(2)18-15/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RATFOQKZCRZWOZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(3-methyl-4-oxophthalazine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7982317
• LogD (pH = 7.4): -0.71544015
• Log P: -0.71427566
• 摩尔折射率: 95.2958 cm^3
• 极化性: 37.09817 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.31
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 1