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

• ChemBase编号: 585638
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(n1CC=C)cccc2)C
• Canonical SMILES: C=CCn1c(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C)nc2c1cccc2
• InChI: InChI=1S/C18H24N4O2S/c1-3-8-22-15-7-5-4-6-14(15)19-18(22)11-21-10-9-20(2)16-12-25(23,24)13-17(16)21/h3-7,16-17H,1,8-13H2,2H3/t16-,17+/m1/s1
• InChIKey: KNMDFGCIYWFRPO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-4-methyloctahydrothieno[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): 0.289869
• LogD (pH = 7.4): 0.8429487
• Log P: 0.85600364
• 摩尔折射率: 97.8899 cm^3
• 极化性: 40.42729 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.08
• LOG S: -2.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4