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

• ChemBase编号: 759771
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-10-22(20,21)9-12(13)17)14(19)11-7-15-16(2)8-11/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LPYVQMGQMCRTID-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-propyloctahydrothieno[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): -1.0011822
• LogD (pH = 7.4): -0.7978797
• Log P: -0.79456085
• 摩尔折射率: 94.0981 cm^3
• 极化性: 32.631496 Å^3
• 极化表面积: 75.51 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: -0.86
• LOG S: -2.16
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3