(4aR,7aS)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 755393
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3c(nn(c3)CC=C)C)CCN[C@H]2C1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H22N4O2S/c1-3-5-18-8-12(11(2)16-18)7-17-6-4-15-13-9-21(19,20)10-14(13)17/h3,8,13-15H,1,4-7,9-10H2,2H3/t13-,14+/m0/s1
• InChIKey: IPDRYKGEXXYQDE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]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): -2.57719
• LogD (pH = 7.4): -0.93203366
• Log P: -0.55091476
• 摩尔折射率: 92.9559 cm^3
• 极化性: 32.85059 Å^3
• 极化表面积: 67.23 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4