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

• ChemBase编号: 644562
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(C(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-19-13(7-11(17-19)10(2)3)15(20)18-6-5-16-12-8-23(21,22)9-14(12)18/h7,10,12,14,16H,4-6,8-9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: YXJHFSDOFSZQPN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)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: 1
• LogD (pH = 5.5): -1.1298378
• LogD (pH = 7.4): -0.428205
• Log P: -0.40523773
• 摩尔折射率: 97.9498 cm^3
• 极化性: 34.385242 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -1.17
• LOG S: -1.99
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3