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

• ChemBase编号: 720228
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(c2ccccc2)cc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-2-12-23-13-14-24(22-17-27(25,26)16-21(22)23)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21-22H,2,12-17H2,1H3/t21-,22+/m1/s1
• InChIKey: DIQLJXYFVXUYBJ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-phenylphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-phenylphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-biphenylylmethyl)-4-propyloctahydrothieno[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): 1.8232906
• LogD (pH = 7.4): 2.9855123
• Log P: 3.068209
• 摩尔折射率: 110.0018 cm^3
• 极化性: 45.49732 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5