(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(quinolin-5-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 847465
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2c3c(nccc3)ccc2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cccc2c1cccn2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H23N5O2S/c26-28(27)13-18-19(14-28)25(12-20-22-7-8-23-20)10-9-24(18)11-15-3-1-5-17-16(15)4-2-6-21-17/h1-8,18-19H,9-14H2,(H,22,23)/t18-,19+/m0/s1
• InChIKey: XVKCFOIJNKILEX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(quinolin-5-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(quinolin-5-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(1H-imidazol-2-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9705653
• LogD (pH = 7.4): 0.32267177
• Log P: 0.3784773
• 摩尔折射率: 106.4087 cm^3
• 极化性: 43.846024 Å^3
• 极化表面积: 82.19 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.36
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4