(4aR,7aS)-1-methyl-4-[(2-phenylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 463383
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2ccccc2)cccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-21-11-12-22(20-15-25(23,24)14-19(20)21)13-17-9-5-6-10-18(17)16-7-3-2-4-8-16/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1
• InChIKey: PPDCAMGMTKQMJJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[(2-phenylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[(2-phenylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-biphenylylmethyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89154893
• LogD (pH = 7.4): 2.0960002
• Log P: 2.1888785
• 摩尔折射率: 100.7292 cm^3
• 极化性: 41.80623 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3