(4aS,7aR)-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 817827
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(C)C)CCCn1cncc1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCn1cncc1)C
• InChI: InChI=1S/C16H28N4O2S/c1-14(2)10-20-9-8-19(6-3-5-18-7-4-17-13-18)15-11-23(21,22)12-16(15)20/h4,7,13-16H,3,5-6,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ACOSMVHAMHWQQJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(imidazol-1-yl)propyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(1H-imidazol-1-yl)propyl]-4-isobutyloctahydrothieno[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): -2.002036
• LogD (pH = 7.4): -0.20355709
• Log P: 0.02836982
• 摩尔折射率: 91.5305 cm^3
• 极化性: 36.780453 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -0.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6