(4aS,7aR)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 572138
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2C/C(=C\CC(C)C)/c1ccccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C(=C\CC(C)C)/c1ccccc1
• InChI: InChI=1S/C22H34N2O2S/c1-4-12-23-13-14-24(22-17-27(25,26)16-21(22)23)15-20(11-10-18(2)3)19-8-6-5-7-9-19/h5-9,11,18,21-22H,4,10,12-17H2,1-3H3/b20-11+/t21-,22+/m1/s1
• InChIKey: GHANEVGUWXFVCB-ZHAPMKPUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2Z)-5-methyl-2-phenyl-2-hexen-1-yl]-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): 2.315561
• LogD (pH = 7.4): 3.4332378
• Log P: 3.5064502
• 摩尔折射率: 113.2168 cm^3
• 极化性: 45.40573 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7