(4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 581742
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(2)7-8-22-9-10-23(18-13-26(24,25)12-17(18)22)11-19-20-15-5-3-4-6-16(15)21-19/h3-7,17-18H,8-13H2,1-2H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: MJGBGKLDQBDRDM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-benzimidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.48011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64850616
• LogD (pH = 7.4): 1.2479817
• Log P: 1.2623239
• 摩尔折射率: 102.9487 cm^3
• 极化性: 42.271717 Å^3
• 极化表面积: 69.3 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: 2.55
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4