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

• ChemBase编号: 599888
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C21H32N2O3S/c1-15(2)8-9-22-10-11-23(20-14-27(24,25)13-19(20)22)12-18-6-7-21(26-5)17(4)16(18)3/h6-8,19-20H,9-14H2,1-5H3/t19-,20+/m1/s1
• InChIKey: YWXAJRDOOHCUTA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7833263
• LogD (pH = 7.4): 2.726599
• Log P: 2.7720706
• 摩尔折射率: 111.2568 cm^3
• 极化性: 43.99778 Å^3
• 极化表面积: 49.85 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5