(4aS,7aR)-1-(3-phenylpropyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 780005
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCCc1ccccc1)c1ncccn1
• InChI: InChI=1S/C19H24N4O2S/c24-26(25)14-17-18(15-26)23(19-20-9-5-10-21-19)13-12-22(17)11-4-8-16-6-2-1-3-7-16/h1-3,5-7,9-10,17-18H,4,8,11-15H2/t17-,18+/m0/s1
• InChIKey: NTDNCAXWMFEDFD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-phenylpropyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-phenylpropyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-phenylpropyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5041863
• LogD (pH = 7.4): 1.9125481
• Log P: 1.9212788
• 摩尔折射率: 102.0578 cm^3
• 极化性: 40.016697 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5