(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 551320
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCCc1ccccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O2S/c1-17(2)10-12-22-14-13-21(19-15-25(23,24)16-20(19)22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,19-20H,6,9,11-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: HFCKCIXWEJYPAC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(3-phenylpropyl)octahydrothieno[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): 1.3110473
• LogD (pH = 7.4): 2.5374427
• Log P: 2.6361291
• 摩尔折射率: 104.0672 cm^3
• 极化性: 41.567158 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 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: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6