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

• ChemBase编号: 503595
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH][nH]3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H20N6O4S/c1-9-11(17-8-16-9)5-20-2-3-21(13-7-26(24,25)6-12(13)20)15(23)10-4-14(22)19-18-10/h4,8,12-13H,2-3,5-7H2,1H3,(H,16,17)(H2,18,19,22)/t12-,13+/m1/s1
• InChIKey: YBBPOURQMMHGLF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.916607
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.6123433
• LogD (pH = 7.4): -4.502039
• Log P: -4.640214
• 摩尔折射率: 103.5912 cm^3
• 极化性: 36.1603 Å^3
• 极化表面积: 127.5 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: 3
• Log P: -2.35
• LOG S: -1.28
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 3