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

• ChemBase编号: 528812
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(cc3)CC)CCN([C@@H]2C1)Cc1occc1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccco1
• InChI: InChI=1S/C17H22N4O4S/c1-2-20-6-5-14(18-20)17(22)21-8-7-19(10-13-4-3-9-25-13)15-11-26(23,24)12-16(15)21/h3-6,9,15-16H,2,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: MYKBWPQWTZCHST-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-(furan-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethylpyrazole-3-carbonyl)-4-(furan-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-(2-furylmethyl)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): -0.17152534
• LogD (pH = 7.4): -0.14683715
• Log P: -0.14651313
• 摩尔折射率: 106.2056 cm^3
• 极化性: 37.274117 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.21
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 4