(4aR,7aS)-1-methyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 425190
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O3S/c1-22-9-10-23(20-15-27(24,25)14-19(20)22)12-16-5-4-7-18(11-16)26-13-17-6-2-3-8-21-17/h2-8,11,19-20H,9-10,12-15H2,1H3/t19-,20+/m1/s1
• InChIKey: JIVUICSRFBAQAV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[3-(2-pyridinylmethoxy)benzyl]octahydrothieno[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): 0.19828142
• LogD (pH = 7.4): 0.94644964
• Log P: 0.9722544
• 摩尔折射率: 103.9897 cm^3
• 极化性: 42.03598 Å^3
• 极化表面积: 62.74 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5