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

• ChemBase编号: 531883
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H32N2O2S/c1-16(2)9-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-18-5-7-19(8-6-18)17(3)4/h5-9,17,20-21H,10-15H2,1-4H3/t20-,21+/m1/s1
• InChIKey: ZUPACKZWMKFASV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropylphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-isopropylbenzyl)-4-(3-methyl-2-buten-1-yl)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): 2.1889715
• LogD (pH = 7.4): 3.1056476
• Log P: 3.1479084
• 摩尔折射率: 108.902 cm^3
• 极化性: 43.405537 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: 3.6
• LOG S: -4.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5