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

• ChemBase编号: 831458
• 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)c3[nH]nc(c3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-9-22(20,21)8-12(13)17)14(19)11-7-10(2)15-16-11/h7,12-13H,3-6,8-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: OELASAXHOFWPKZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.840075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0807501
• LogD (pH = 7.4): -0.8718655
• Log P: -0.8668656
• 摩尔折射率: 83.3511 cm^3
• 极化性: 32.633553 Å^3
• 极化表面积: 86.37 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: -0.87
• LOG S: -2.15
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3